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#\#CIF_1.1 ################################################################################ # # # This CIF is a part of the B-IncStrDB # # (Bilbao Incommensurate Structures Database) # # http://www.cryst.ehu.eus/bincstrdb/ # # # # Please note that the structure of the CIF file may differ from the one # # deposited, as it may have been modified to comply with the standard. The # # file has been validated against official dictionaries as well as local # # dictionaries including non-standard data names used by SHELXL (Sheldrick, # # G. M. (2008). Acta Cryst. A 64, 112-122) and JANA (Petricek, V., Dusek, M. # # and Palatinus, L. (2014), Z. Kristallogr. 229, 345-352). # # # # For comments and/or criticisms, please e-mail to administrador-bcs@ehu.es # # # ################################################################################ #======================================================================= data_global _publ_section_related_literature ? _audit_update_record ;2013-05-19 # Formatted by publCIF ; #======================================================================= _audit_creation_method 'Jana2006 Version : 26/03/2012' # 1. PROCESSING SUMMARY (IUCr Office Use Only) _journal_name_full 'Inorganic Chemistry' _journal_year 2013 _journal_volume 52 _journal_page_first 12980 _journal_page_last 12985 _journal_paper_doi https://dx.doi.org/10.1021/ic4013608 #======================================================================= # 2. SUBMISSION DETAILS _publ_contact_author_name 'Jana, Partha Pratim' _publ_contact_author_address ;CAS Chemical Centre Lund University Getingevagen60 Box 124 Lund SE-22100 Sweden ; _publ_contact_author_email 'Partha.Jana@chem.lu.se' #======================================================================= # 3. TITLE AND AUTHOR LIST _publ_section_title ; Incommensurately modulated \d''-Au~1+x~Cd~4+x~ formed an unquenchable phase transformations from the \g-brass \d'-phase ; loop_ _publ_author_name _publ_author_address 'Jana, Partha Pratim' ;CAS Chemical Centre Lund University Getingevagen60 Box 124 Lund SE-22100 Sweden ; 'Lidin, Sven' ;CAS Chemical Centre Lund University Getingevagen60 Box 124 Lund SE-22100 Sweden ; #======================================================================= _publ_section_references ; Petricek, V., Dusek, M. & Palatinus, L. (2006). Jana2006. Structure Determination Software Programs. Institute of Physics, Praha, Czech Republic. Palatinus, L. & Chapuis, G. (2007). <i>J. Appl. Cryst.</i> <b>40</b>, 786--790. ; #======================================================================= data_I #======================================================================= # 5. CHEMICAL DATA _chemical_formula_sum 'Au0.996 Cd1.773' _chemical_formula_weight 395.5 #======================================================================= # 6. CRYSTAL DATA _space_group_crystal_system monoclinic _space_group_ssg_name 'C2/m(0\b1/2)s0' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,x2,-x3,-x3+x4+1/2 3 -x1,-x2,-x3,-x4 4 x1,-x2,x3,x3-x4+1/2 5 x1+1/2,x2+1/2,x3,x4 6 -x1+1/2,x2+1/2,-x3,-x3+x4+1/2 7 -x1+1/2,-x2+1/2,-x3,-x4 8 x1+1/2,-x2+1/2,x3,x3-x4+1/2 _cell_length_a 14.7902(16) _cell_length_b 8.2510(9) _cell_length_c 12.7443(11) _cell_angle_alpha 90 _cell_angle_beta 115.182(9) _cell_angle_gamma 90 _cell_volume 1407.4(3) _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.000000 0.579100 0.500000 _cell_formula_units_Z 26 _cell_measurement_reflns_used 2650 _cell_measurement_theta_min 3.04 _cell_measurement_theta_max 28.76 _cell_measurement_temperature 293 _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 12.1278 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 4259 _exptl_absorpt_coefficient_mu 84.124 _exptl_crystal_description ? _exptl_crystal_size_max 0.05 _exptl_crystal_size_mid 0.03 _exptl_crystal_size_min 0.03 _exptl_crystal_size_rad ? _exptl_crystal_colour 'silvery with metallic luster' _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_process_details ;CrysAlisPro, Agilent Technologies, Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) (compiled Jan 23 2012,18:06:46) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_absorpt_correction_T_min 0.174 _exptl_absorpt_correction_T_max 1 #======================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ? _diffrn_ambient_temperature 293 _diffrn_source_power ? _diffrn_source_voltage ? _diffrn_source_current ? _diffrn_radiation_type ? _diffrn_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_monochromator 'graphite' _diffrn_measurement_device 'four-cycle diffractometer' _diffrn_measurement_device_type 'Xcalibur, Eos' _diffrn_detector ? _diffrn_detector_area_resol_mean 16.1367 _diffrn_measurement_method '\w scans' _diffrn_measurement_specimen_support ? _diffrn_reflns_number 21790 _diffrn_reflns_theta_min 3.04 _diffrn_reflns_theta_max 28.83 _diffrn_reflns_theta_full 27.59 _diffrn_measured_fraction_theta_max 0.9 _diffrn_measured_fraction_theta_full 0.98 _diffrn_reflns_av_R_equivalents 0.0622 _diffrn_reflns_av_unetI/netI 0.0671 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_index_m_1_min -1 _diffrn_reflns_limit_index_m_1_max 1 _diffrn_reflns_reduction_process ? #======================================================================= # 8. REFINEMENT DATA _reflns_number_total 5140 _reflns_number_gt 1763 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0351 _refine_ls_wR_factor_gt 0.0683 _refine_ls_R_factor_all 0.1071 _refine_ls_wR_factor_all 0.1032 _refine_ls_goodness_of_fit_all 0.80 _refine_ls_goodness_of_fit_gt 0.94 _refine_ls_restrained_S_gt ? _refine_ls_restrained_S_all ? _refine_ls_number_reflns 5140 _refine_ls_number_parameters 271 _refine_ls_number_restraints 0 _refine_ls_number_constraints 100 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(I)+0.0004I^2^)' _refine_ls_hydrogen_treatment ? _refine_ls_shift/su_max 0.0457 _refine_ls_shift/su_mean 0.0020 _refine_diff_density_max 4.05 _refine_diff_density_min -3.49 _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 106(3) _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_abs_structure_Rogers ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Au -2.0133 8.8022 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Cd -0.8075 1.2024 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) (compiled Jan 23 2012,18:06:46) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) (compiled Jan 23 2012,18:06:46) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) (compiled Jan 23 2012,18:06:46) ; _computing_structure_solution ? _computing_structure_refinement ? _computing_molecular_graphics ? _computing_publication_material ? #======================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_disorder_assembly _atom_site_disorder_group Au1 Au 0 0 0 Uani 0.0092(3) 2 1 d . . . Au2 Au 0.13699(5) 0.5 0.92274(5) Uani 0.0136(2) 4 1 d . . . Au3 Au 0.95486(4) 0.5 0.68844(5) Uani 0.0105(2) 4 1 d . . . Au4 Au 0.09241(4) 0 0.61766(5) Uani 0.0118(2) 4 1 d . . . Au1a Au 0.82406(8) 0 0.77403(8) Uani 0.0187(4) 4 0.352(6) d . . . Cd1b Cd 0.82406(8) 0 0.77403(8) Uani 0.0187(4) 4 0.648(6) d . . . Au2a Au 0.82740(6) 0.17912(11) 0.97923(7) Uani 0.0161(4) 8 0.091(4) d . . . Cd2b Cd 0.82740(6) 0.17912(11) 0.97923(7) Uani 0.0161(4) 8 0.909(4) d . . . Au3a Au 0.77271(4) 0.69112(7) 0.65397(4) Uani 0.0131(2) 8 0.741(5) d . . . Cd3b Cd 0.77271(4) 0.69112(7) 0.65397(4) Uani 0.0131(2) 8 0.259(5) d . . . Au4a Au 0 0.5 0.5 Uani 0.0231(6) 2 0.638(9) d . . . Cd4b Cd 0 0.5 0.5 Uani 0.0231(6) 2 0.362(9) d . . . Au5a Au 0.03466(9) 0 0.79682(8) Uani 0.0325(6) 4 0.640(7) d . . . Cd5b Cd 0.03466(9) 0 0.79682(8) Uani 0.0325(6) 4 0.360(7) d . . . Cd3 Cd 0.62998(6) 0.81114(11) 0.73209(7) Uani 0.0159(3) 8 1 d . . . Cd4 Cd 0.91570(6) 0.19136(12) 0.57014(8) Uani 0.0184(4) 8 1 d . . . Cd5 Cd 0.24141(9) 0.5 0.15961(10) Uani 0.0192(5) 4 1 d . . . Cd6 Cd 0.95967(6) 0.69371(13) 0.86843(8) Uani 0.0256(4) 8 1 d . . . Cd7 Cd 0.71439(9) 0 0.53194(10) Uani 0.0174(5) 4 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Au1 Au 0.0087(4) 0.0116(5) 0.0065(4) 0 0.0024(3) 0 Au2 Au 0.0146(3) 0.0116(4) 0.0082(3) 0 -0.0013(3) 0 Au3 Au 0.0105(3) 0.0131(4) 0.0074(3) 0 0.0032(3) 0 Au4 Au 0.0112(3) 0.0127(4) 0.0096(3) 0 0.0026(3) 0 Au1a Au 0.0236(6) 0.0163(7) 0.0089(6) 0 -0.0001(4) 0 Cd1b Cd 0.0236(6) 0.0163(7) 0.0089(6) 0 -0.0001(4) 0 Au2a Au 0.0131(4) 0.0124(6) 0.0229(5) 0.0011(3) 0.0079(4) -0.0042(4) Cd2b Cd 0.0131(4) 0.0124(6) 0.0229(5) 0.0011(3) 0.0079(4) -0.0042(4) Au3a Au 0.0127(3) 0.0141(4) 0.0132(3) 0.0000(2) 0.0062(2) 0.0002(2) Cd3b Cd 0.0127(3) 0.0141(4) 0.0132(3) 0.0000(2) 0.0062(2) 0.0002(2) Au4a Au 0.0229(7) 0.0394(12) 0.0123(7) 0 0.0125(6) 0 Cd4b Cd 0.0229(7) 0.0394(12) 0.0123(7) 0 0.0125(6) 0 Au5a Au 0.0448(9) 0.0433(10) 0.0165(6) 0 0.0198(6) 0 Cd5b Cd 0.0448(9) 0.0433(10) 0.0165(6) 0 0.0198(6) 0 Cd3 Cd 0.0133(4) 0.0134(6) 0.0190(5) 0.0017(3) 0.0050(4) -0.0045(4) Cd4 Cd 0.0130(4) 0.0158(6) 0.0206(5) 0.0026(3) 0.0015(4) -0.0088(4) Cd5 Cd 0.0220(7) 0.0208(9) 0.0083(6) 0 0.0001(5) 0 Cd6 Cd 0.0164(5) 0.0287(7) 0.0252(6) 0.0021(4) 0.0026(4) -0.0187(5) Cd7 Cd 0.0213(7) 0.0148(8) 0.0080(6) 0 -0.0015(5) 0 loop_ _atom_site_Fourier_wave_vector_seq_id _jana_atom_site_Fourier_wave_vector_q1_coeff 1 1 loop_ _atom_site_occ_Fourier_id _atom_site_occ_Fourier_atom_site_label _atom_site_occ_Fourier_wave_vector_seq_id Au1ao1 Au1a 1 Cd1bo1 Cd1b 1 Au2ao1 Au2a 1 Cd2bo1 Cd2b 1 Au3ao1 Au3a 1 Cd3bo1 Cd3b 1 Au4ao1 Au4a 1 Cd4bo1 Cd4b 1 Au5ao1 Au5a 1 Cd5bo1 Cd5b 1 loop_ _atom_site_occ_Fourier_param_id _atom_site_occ_Fourier_param_cos _atom_site_occ_Fourier_param_sin Au1ao1 -0.253(7) -0.295(8) Cd1bo1 0.253(7) 0.295(8) Au2ao1 -0.049(7) 0.066(7) Cd2bo1 0.049(7) -0.066(7) Au3ao1 0.262(6) -0.238(6) Cd3bo1 -0.262(6) 0.238(6) Au4ao1 0.430(14) 0 Cd4bo1 -0.430(14) 0 Au5ao1 0.253(7) 0.340(9) Cd5bo1 -0.253(7) -0.340(9) loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id Au1x1 Au1 x 1 Au1y1 Au1 y 1 Au1z1 Au1 z 1 Au2x1 Au2 x 1 Au2y1 Au2 y 1 Au2z1 Au2 z 1 Au3x1 Au3 x 1 Au3y1 Au3 y 1 Au3z1 Au3 z 1 Au4x1 Au4 x 1 Au4y1 Au4 y 1 Au4z1 Au4 z 1 Au1ax1 Au1a x 1 Au1ay1 Au1a y 1 Au1az1 Au1a z 1 Cd1bx1 Cd1b x 1 Cd1by1 Cd1b y 1 Cd1bz1 Cd1b z 1 Au2ax1 Au2a x 1 Au2ay1 Au2a y 1 Au2az1 Au2a z 1 Cd2bx1 Cd2b x 1 Cd2by1 Cd2b y 1 Cd2bz1 Cd2b z 1 Au3ax1 Au3a x 1 Au3ay1 Au3a y 1 Au3az1 Au3a z 1 Cd3bx1 Cd3b x 1 Cd3by1 Cd3b y 1 Cd3bz1 Cd3b z 1 Au4ax1 Au4a x 1 Au4ay1 Au4a y 1 Au4az1 Au4a z 1 Cd4bx1 Cd4b x 1 Cd4by1 Cd4b y 1 Cd4bz1 Cd4b z 1 Au5ax1 Au5a x 1 Au5ay1 Au5a y 1 Au5az1 Au5a z 1 Cd5bx1 Cd5b x 1 Cd5by1 Cd5b y 1 Cd5bz1 Cd5b z 1 Cd3x1 Cd3 x 1 Cd3y1 Cd3 y 1 Cd3z1 Cd3 z 1 Cd4x1 Cd4 x 1 Cd4y1 Cd4 y 1 Cd4z1 Cd4 z 1 Cd5x1 Cd5 x 1 Cd5y1 Cd5 y 1 Cd5z1 Cd5 z 1 Cd6x1 Cd6 x 1 Cd6y1 Cd6 y 1 Cd6z1 Cd6 z 1 Cd7x1 Cd7 x 1 Cd7y1 Cd7 y 1 Cd7z1 Cd7 z 1 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Au1x1 0 0.00043(10) Au1y1 0 0 Au1z1 0 0.00172(13) Au2x1 0.000962(19) 0.00388(8) Au2y1 0.00206(14) -0.00051(4) Au2z1 -0.00096(2) -0.00388(9) Au3x1 0.00194(6) 0.00130(4) Au3y1 -0.00500(8) 0.00744(12) Au3z1 0.00382(8) 0.00257(5) Au4x1 -0.00034(7) -0.00013(3) Au4y1 -0.00294(5) 0.00759(14) Au4z1 -0.00724(8) -0.00280(3) Au1ax1 0.00644(8) 0.00750(10) Au1ay1 0.00272(17) -0.00233(15) Au1az1 -0.00023(10) -0.00027(11) Cd1bx1 0.00644(8) 0.00750(10) Cd1by1 0.00272(17) -0.00233(15) Cd1bz1 -0.00023(10) -0.00027(11) Au2ax1 -0.00032(9) 0.00159(9) Au2ay1 -0.00254(18) -0.00136(19) Au2az1 0.00052(12) 0.00259(12) Cd2bx1 -0.00032(9) 0.00159(9) Cd2by1 -0.00254(18) -0.00136(19) Cd2bz1 0.00052(12) 0.00259(12) Au3ax1 -0.00051(6) 0.00180(7) Au3ay1 -0.00190(11) -0.00373(11) Au3az1 -0.00047(8) 0.00158(9) Cd3bx1 -0.00051(6) 0.00180(7) Cd3by1 -0.00190(11) -0.00373(11) Cd3bz1 -0.00047(8) 0.00158(9) Au4ax1 0 0 Au4ay1 0 -0.0259(3) Au4az1 0 0 Cd4bx1 0 0 Cd4by1 0 -0.0259(3) Cd4bz1 0 0 Au5ax1 0.00542(8) 0.00731(11) Au5ay1 0.0095(2) -0.00702(15) Au5az1 0.00257(8) 0.00347(11) Cd5bx1 0.00542(8) 0.00731(11) Cd5by1 0.0095(2) -0.00702(15) Cd5bz1 0.00257(8) 0.00347(11) Cd3x1 -0.00015(10) -0.00133(10) Cd3y1 0.00098(19) -0.0019(2) Cd3z1 -0.00617(13) -0.00151(13) Cd4x1 -0.00067(10) -0.00134(10) Cd4y1 -0.0017(2) -0.0068(2) Cd4z1 0.00338(14) 0.01045(13) Cd5x1 0.00283(8) -0.00515(14) Cd5y1 -0.0090(3) -0.00495(14) Cd5z1 0.00033(8) -0.00061(15) Cd6x1 -0.00022(11) 0.00089(11) Cd6y1 0.0099(2) -0.0040(2) Cd6z1 -0.00913(14) 0.00392(15) Cd7x1 -0.00722(15) -0.000727(15) Cd7y1 0.00078(3) -0.0078(3) Cd7z1 -0.00024(18) -0.000024(18) loop_ _atom_site_U_Fourier_id _atom_site_U_Fourier_atom_site_label _atom_site_U_Fourier_tens_elem _atom_site_U_Fourier_wave_vector_seq_id Au1U111 Au1 U11 1 Au1U221 Au1 U22 1 Au1U331 Au1 U33 1 Au1U121 Au1 U12 1 Au1U131 Au1 U13 1 Au1U231 Au1 U23 1 Au2U111 Au2 U11 1 Au2U221 Au2 U22 1 Au2U331 Au2 U33 1 Au2U121 Au2 U12 1 Au2U131 Au2 U13 1 Au2U231 Au2 U23 1 Au3U111 Au3 U11 1 Au3U221 Au3 U22 1 Au3U331 Au3 U33 1 Au3U121 Au3 U12 1 Au3U131 Au3 U13 1 Au3U231 Au3 U23 1 Au4U111 Au4 U11 1 Au4U221 Au4 U22 1 Au4U331 Au4 U33 1 Au4U121 Au4 U12 1 Au4U131 Au4 U13 1 Au4U231 Au4 U23 1 Au1aU111 Au1a U11 1 Au1aU221 Au1a U22 1 Au1aU331 Au1a U33 1 Au1aU121 Au1a U12 1 Au1aU131 Au1a U13 1 Au1aU231 Au1a U23 1 Cd1bU111 Cd1b U11 1 Cd1bU221 Cd1b U22 1 Cd1bU331 Cd1b U33 1 Cd1bU121 Cd1b U12 1 Cd1bU131 Cd1b U13 1 Cd1bU231 Cd1b U23 1 Au2aU111 Au2a U11 1 Au2aU221 Au2a U22 1 Au2aU331 Au2a U33 1 Au2aU121 Au2a U12 1 Au2aU131 Au2a U13 1 Au2aU231 Au2a U23 1 Cd2bU111 Cd2b U11 1 Cd2bU221 Cd2b U22 1 Cd2bU331 Cd2b U33 1 Cd2bU121 Cd2b U12 1 Cd2bU131 Cd2b U13 1 Cd2bU231 Cd2b U23 1 Au3aU111 Au3a U11 1 Au3aU221 Au3a U22 1 Au3aU331 Au3a U33 1 Au3aU121 Au3a U12 1 Au3aU131 Au3a U13 1 Au3aU231 Au3a U23 1 Cd3bU111 Cd3b U11 1 Cd3bU221 Cd3b U22 1 Cd3bU331 Cd3b U33 1 Cd3bU121 Cd3b U12 1 Cd3bU131 Cd3b U13 1 Cd3bU231 Cd3b U23 1 Au4aU111 Au4a U11 1 Au4aU221 Au4a U22 1 Au4aU331 Au4a U33 1 Au4aU121 Au4a U12 1 Au4aU131 Au4a U13 1 Au4aU231 Au4a U23 1 Cd4bU111 Cd4b U11 1 Cd4bU221 Cd4b U22 1 Cd4bU331 Cd4b U33 1 Cd4bU121 Cd4b U12 1 Cd4bU131 Cd4b U13 1 Cd4bU231 Cd4b U23 1 Au5aU111 Au5a U11 1 Au5aU221 Au5a U22 1 Au5aU331 Au5a U33 1 Au5aU121 Au5a U12 1 Au5aU131 Au5a U13 1 Au5aU231 Au5a U23 1 Cd5bU111 Cd5b U11 1 Cd5bU221 Cd5b U22 1 Cd5bU331 Cd5b U33 1 Cd5bU121 Cd5b U12 1 Cd5bU131 Cd5b U13 1 Cd5bU231 Cd5b U23 1 Cd3U111 Cd3 U11 1 Cd3U221 Cd3 U22 1 Cd3U331 Cd3 U33 1 Cd3U121 Cd3 U12 1 Cd3U131 Cd3 U13 1 Cd3U231 Cd3 U23 1 Cd4U111 Cd4 U11 1 Cd4U221 Cd4 U22 1 Cd4U331 Cd4 U33 1 Cd4U121 Cd4 U12 1 Cd4U131 Cd4 U13 1 Cd4U231 Cd4 U23 1 Cd5U111 Cd5 U11 1 Cd5U221 Cd5 U22 1 Cd5U331 Cd5 U33 1 Cd5U121 Cd5 U12 1 Cd5U131 Cd5 U13 1 Cd5U231 Cd5 U23 1 Cd6U111 Cd6 U11 1 Cd6U221 Cd6 U22 1 Cd6U331 Cd6 U33 1 Cd6U121 Cd6 U12 1 Cd6U131 Cd6 U13 1 Cd6U231 Cd6 U23 1 Cd7U111 Cd7 U11 1 Cd7U221 Cd7 U22 1 Cd7U331 Cd7 U33 1 Cd7U121 Cd7 U12 1 Cd7U131 Cd7 U13 1 Cd7U231 Cd7 U23 1 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin Au1U111 0 0 Au1U221 0 0 Au1U331 0 0 Au1U121 0.0010(6) 0 Au1U131 0 0 Au1U231 -0.0004(6) 0 Au2U111 -0.00038(12) -0.0015(5) Au2U221 0.00016(16) 0.0006(6) Au2U331 -0.00048(13) -0.0019(5) Au2U121 0.0013(4) -0.00033(11) Au2U131 0.00044(11) 0.0018(4) Au2U231 -0.0001(5) 0.00002(11) Au3U111 -0.0013(4) -0.0009(3) Au3U221 0.0031(5) 0.0021(4) Au3U331 -0.0008(4) -0.0006(3) Au3U121 -0.0006(2) 0.0009(3) Au3U131 -0.0009(4) -0.0006(2) Au3U231 -0.0013(2) 0.0019(4) Au4U111 -0.0006(5) -0.00024(18) Au4U221 0.0021(6) 0.0008(2) Au4U331 -0.0042(5) -0.0016(2) Au4U121 -0.00058(15) 0.0015(4) Au4U131 -0.0004(4) -0.00016(16) Au4U231 0.00053(16) -0.0014(4) Au1aU111 -0.0059(7) -0.0068(8) Au1aU221 -0.0010(8) -0.0012(9) Au1aU331 0.0017(6) 0.0020(7) Au1aU121 0.0015(6) -0.0013(5) Au1aU131 -0.0004(5) -0.0005(6) Au1aU231 0.0001(5) -0.0001(5) Cd1bU111 -0.0059(7) -0.0068(8) Cd1bU221 -0.0010(8) -0.0012(9) Cd1bU331 0.0017(6) 0.0020(7) Cd1bU121 0.0015(6) -0.0013(5) Cd1bU131 -0.0004(5) -0.0005(6) Cd1bU231 0.0001(5) -0.0001(5) Au2aU111 -0.0005(7) 0.0019(7) Au2aU221 0.0007(9) 0.0004(9) Au2aU331 -0.0012(9) 0.0062(9) Au2aU121 0.0004(5) -0.0006(5) Au2aU131 -0.0004(6) 0.0033(6) Au2aU231 0.0005(6) -0.0019(6) Cd2bU111 -0.0005(7) 0.0019(7) Cd2bU221 0.0007(9) 0.0004(9) Cd2bU331 -0.0012(9) 0.0062(9) Cd2bU121 0.0004(5) -0.0006(5) Cd2bU131 -0.0004(6) 0.0033(6) Cd2bU231 0.0005(6) -0.0019(6) Au3aU111 -0.0014(4) 0.0017(4) Au3aU221 -0.0025(5) 0.0002(5) Au3aU331 -0.0017(5) 0.0026(5) Au3aU121 -0.0002(4) 0.0015(4) Au3aU131 -0.0013(4) 0.0020(3) Au3aU231 -0.0008(4) 0.0014(4) Cd3bU111 -0.0014(4) 0.0017(4) Cd3bU221 -0.0025(5) 0.0002(5) Cd3bU331 -0.0017(5) 0.0026(5) Cd3bU121 -0.0002(4) 0.0015(4) Cd3bU131 -0.0013(4) 0.0020(3) Cd3bU231 -0.0008(4) 0.0014(4) Au4aU111 -0.0055(13) 0 Au4aU221 0.001(2) 0 Au4aU331 0.0010(13) 0 Au4aU121 0 0 Au4aU131 -0.0033(10) 0 Au4aU231 0 0 Cd4bU111 -0.0055(13) 0 Cd4bU221 0.001(2) 0 Cd4bU331 0.0010(13) 0 Cd4bU121 0 0 Cd4bU131 -0.0033(10) 0 Cd4bU231 0 0 Au5aU111 -0.0238(8) -0.0320(10) Au5aU221 -0.0116(9) -0.0156(13) Au5aU331 -0.0067(6) -0.0090(8) Au5aU121 0.0007(6) -0.0005(5) Au5aU131 -0.0103(5) -0.0139(7) Au5aU231 -0.0007(6) 0.0005(4) Cd5bU111 -0.0238(8) -0.0320(10) Cd5bU221 -0.0116(9) -0.0156(13) Cd5bU331 -0.0067(6) -0.0090(8) Cd5bU121 0.0007(6) -0.0005(5) Cd5bU131 -0.0103(5) -0.0139(7) Cd5bU231 -0.0007(6) 0.0005(4) Cd3U111 0.0008(7) 0.0004(7) Cd3U221 -0.0011(9) -0.0006(9) Cd3U331 -0.0020(8) 0.0001(8) Cd3U121 0.0006(6) 0.0011(6) Cd3U131 0.0018(6) 0.0018(6) Cd3U231 0.0020(7) 0.0018(7) Cd4U111 0.0007(7) 0.0005(7) Cd4U221 -0.0057(9) -0.0030(10) Cd4U331 -0.0095(9) -0.0061(8) Cd4U121 -0.0010(6) -0.0004(6) Cd4U131 0.0034(7) 0.0037(6) Cd4U231 0.0073(7) 0.0024(7) Cd5U111 -0.0036(5) 0.0065(9) Cd5U221 0.0012(7) -0.0022(13) Cd5U331 -0.0002(5) 0.0004(9) Cd5U121 -0.0035(8) -0.0019(5) Cd5U131 0.0006(4) -0.0012(8) Cd5U231 0.0018(8) 0.0010(4) Cd6U111 0.0007(7) 0.0016(7) Cd6U221 -0.0151(11) 0.0016(11) Cd6U331 -0.0132(9) 0.0034(9) Cd6U121 0.0024(7) -0.0013(7) Cd6U131 -0.0019(7) 0.0004(7) Cd6U231 0.0133(8) -0.0027(8) Cd7U111 -0.0091(11) -0.00091(11) Cd7U221 0.0002(13) 0.00002(13) Cd7U331 0.0010(10) 0.00010(11) Cd7U121 -0.00046(9) 0.0045(9) Cd7U131 0.0000(9) 0.00000(9) Cd7U231 0.00019(9) -0.0019(9) #======================================================================= # 11. STRUCTURE-FACTOR LIST loop_ _refln_index_h _refln_index_k _refln_index_l _refln_index_m_1 _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_include_status 2 0 0 0 9544.0 9246.0 1610.0 o 4 0 0 0 52104.0 54208.0 1783.0 o 6 0 0 0 12563.0 11447.0 1153.0 o 8 0 0 0 15788.0 16833.0 2015.0 o 10 0 0 0 61873.0 63918.0 4448.0 o 12 0 0 0 1124.0 1357.0 897.0 < 14 0 0 0 2698.0 2791.0 1301.0 < 16 0 0 0 30420.0 31306.0 4968.0 o 18 0 0 0 3067.0 710.0 1108.0 < 3 1 0 0 5308.0 5934.0 371.0 o 5 1 0 0 36744.0 37147.0 1333.0 o 7 1 0 0 3137.0 2783.0 464.0 o 9 1 0 0 47629.0 47312.0 2529.0 o 11 1 0 0 950070.0 956310.0 13019.0 o 13 1 0 0 3506.0 4877.0 1171.0 o 15 1 0 0 33056.0 30505.0 3324.0 o 17 1 0 0 2629.0 882.0 874.0 < 0 2 0 0 297674.0 331478.0 6161.0 o 2 2 0 0 235417.0 235247.0 5934.0 o 4 2 0 0 50542.0 51646.0 2062.0 o 6 2 0 0 68580.0 67574.0 2480.0 o 8 2 0 0 12634.0 13065.0 1173.0 o 10 2 0 0 6030.0 6190.0 896.0 o 12 2 0 0 225.0 -76.0 402.0 < 14 2 0 0 47.0 813.0 789.0 < 16 2 0 0 7298.0 7415.0 1721.0 o 1 3 0 0 33279.0 32968.0 2216.0 o 3 3 0 0 52351.0 48003.0 4154.0 o 5 3 0 0 8753.0 8524.0 1216.0 o 7 3 0 0 9540.0 9710.0 1104.0 o 9 3 0 0 183744.0 180566.0 5407.0 o 11 3 0 0 40506.0 44977.0 3101.0 o 13 3 0 0 1905.0 2109.0 986.0 < 15 3 0 0 28088.0 28629.0 3252.0 o 17 3 0 0 4750.0 4956.0 3565.0 < 0 4 0 0 2394320.0 2462990.0 39814.0 o 2 4 0 0 90811.0 87645.0 4199.0 o 4 4 0 0 43392.0 39610.0 2583.0 o 6 4 0 0 714.0 1073.0 530.0 < 8 4 0 0 16918.0 15033.0 1745.0 o 10 4 0 0 4548.0 4209.0 874.0 o 12 4 0 0 3395.0 2758.0 932.0 < 14 4 0 0 206.0 214.0 724.0 < 1 5 0 0 3655.0 2888.0 1148.0 < 3 5 0 0 5404.0 4876.0 1540.0 o 5 5 0 0 70502.0 69070.0 5235.0 o 7 5 0 0 431.0 792.0 767.0 < 9 5 0 0 121323.0 121397.0 5374.0 o 11 5 0 0 1460080.0 1328870.0 19851.0 o 13 5 0 0 11053.0 9998.0 2091.0 o 15 5 0 0 9947.0 9338.0 4237.0 < 0 6 0 0 3427140.0 3236340.0 97196.0 o 2 6 0 0 562.0 2614.0 1742.0 < 4 6 0 0 666.0 1467.0 612.0 < 6 6 0 0 309.0 1154.0 631.0 < 8 6 0 0 3607.0 3512.0 988.0 o 10 6 0 0 12993.0 12756.0 2197.0 o 12 6 0 0 403.0 514.0 703.0 < 14 6 0 0 934.0 1330.0 854.0 < 1 7 0 0 13456.0 12950.0 4378.0 < 3 7 0 0 1243.0 2065.0 1264.0 < 5 7 0 0 9510.0 9011.0 1973.0 o 7 7 0 0 2129.0 2262.0 790.0 < 9 7 0 0 21200.0 20341.0 2492.0 o 11 7 0 0 40378.0 38698.0 4270.0 o 13 7 0 0 1262.0 2096.0 2341.0 < 0 8 0 0 3880.0 7366.0 4987.0 < 2 8 0 0 90592.0 92321.0 12318.0 o 4 8 0 0 4359.0 4800.0 2266.0 < 6 8 0 0 17752.0 16036.0 2525.0 o 8 8 0 0 778.0 -86.0 670.0 < 10 8 0 0 2157.0 -99.0 1301.0 < 1 9 0 0 466.0 798.0 2445.0 < 3 9 0 0 15752.0 12336.0 4943.0 < 5 9 0 0 4530.0 4755.0 1732.0 < 7 9 0 0 1232.0 2097.0 1404.0 < 9 9 0 0 24357.0 23728.0 6416.0 o 0 10 0 0 1051630.0 984146.0 64797.0 o 2 10 0 0 169.0 2786.0 2739.0 < 4 10 0 0 904.0 779.0 1674.0 < 6 10 0 0 13442.0 12417.0 6243.0 < 2 -10 1 -1 309.0 774.0 1179.0 < -9 -9 1 -1 1332.0 524.0 1302.0 < -7 -9 1 -1 651.0 1230.0 1604.0 < -5 -9 1 -1 1365.0 2374.0 1569.0 < -3 -9 1 -1 242.0 3997.0 3019.0 < -1 -9 1 -1 647.0 4681.0 3831.0 < 1 -9 1 -1 898.0 -2404.0 2748.0 < 3 -9 1 -1 1077.0 854.0 1103.0 < 5 -9 1 -1 798.0 1944.0 1711.0 < 7 -9 1 -1 375.0 945.0 1039.0 < -10 -8 1 -1 1515.0 2697.0 2203.0 < -8 -8 1 -1 4857.0 4597.0 1623.0 < -6 -8 1 -1 43053.0 41573.0 6089.0 o -4 -8 1 -1 6612.0 5684.0 3850.0 < -2 -8 1 -1 830.0 268.0 1691.0 < 0 -8 1 -1 6507.0 9443.0 4016.0 < 2 -8 1 -1 2305.0 1984.0 1717.0 < 4 -8 1 -1 485.0 -631.0 705.0 < 6 -8 1 -1 1.0 51.0 640.0 < 8 -8 1 -1 1455.0 464.0 734.0 < 10 -8 1 -1 2345.0 644.0 1375.0 < -13 -7 1 -1 2032.0 2017.0 1895.0 < -11 -7 1 -1 4241.0 5478.0 1852.0 < -9 -7 1 -1 6847.0 6840.0 1617.0 o -7 -7 1 -1 134.0 1516.0 787.0 < -5 -7 1 -1 846.0 1082.0 1284.0 < -3 -7 1 -1 111.0 -999.0 991.0 < -1 -7 1 -1 281.0 1338.0 1427.0 < 1 -7 1 -1 379.0 667.0 2180.0 < 3 -7 1 -1 5236.0 6180.0 2524.0 < 5 -7 1 -1 4088.0 4363.0 1325.0 o 7 -7 1 -1 1255.0 1134.0 741.0 < 9 -7 1 -1 12845.0 12216.0 2740.0 o 11 -7 1 -1 8246.0 7973.0 1904.0 o 13 -7 1 -1 2710.0 2014.0 1569.0 < -14 -6 1 -1 933.0 -110.0 489.0 < -12 -6 1 -1 533.0 170.0 780.0 < -10 -6 1 -1 1202.0 1123.0 971.0 < -8 -6 1 -1 8222.0 8458.0 1691.0 o -6 -6 1 -1 2012.0 1918.0 1159.0 < -4 -6 1 -1 8280.0 5919.0 1869.0 o -2 -6 1 -1 86.0 665.0 864.0 < 0 -6 1 -1 12422.0 15511.0 4862.0 o 2 -6 1 -1 1116.0 1271.0 1100.0 < 4 -6 1 -1 6406.0 6244.0 1591.0 o 6 -6 1 -1 1806.0 1869.0 856.0 < 8 -6 1 -1 37.0 -8.0 451.0 < 10 -6 1 -1 28.0 -125.0 881.0 < 12 -6 1 -1 34.0 1205.0 1019.0 < -13 -5 1 -1 100.0 385.0 1072.0 < -11 -5 1 -1 398.0 853.0 1070.0 < -9 -5 1 -1 2618.0 2531.0 917.0 < -7 -5 1 -1 342.0 502.0 627.0 < -5 -5 1 -1 829.0 -334.0 966.0 < -3 -5 1 -1 162.0 -337.0 994.0 < -1 -5 1 -1 261.0 1373.0 1371.0 < 1 -5 1 -1 903.0 547.0 1106.0 < 3 -5 1 -1 1868.0 1199.0 1149.0 < 5 -5 1 -1 20514.0 19750.0 2813.0 o 7 -5 1 -1 5628.0 5997.0 1166.0 o 9 -5 1 -1 15924.0 15898.0 2174.0 o 11 -5 1 -1 11908.0 10393.0 2087.0 o 13 -5 1 -1 376.0 -183.0 710.0 < -14 -4 1 -1 67.0 853.0 1185.0 < -12 -4 1 -1 3033.0 3323.0 1054.0 o -10 -4 1 -1 1525.0 1730.0 744.0 < -8 -4 1 -1 1812.0 1844.0 825.0 < -6 -4 1 -1 44381.0 40619.0 4198.0 o -4 -4 1 -1 342.0 1289.0 726.0 < -2 -4 1 -1 8263.0 5869.0 1883.0 o 0 -4 1 -1 449.0 122.0 1477.0 < 2 -4 1 -1 323.0 927.0 606.0 < 4 -4 1 -1 16.0 -621.0 802.0 < 6 -4 1 -1 26.0 21.0 537.0 < 8 -4 1 -1 614.0 1085.0 598.0 < 10 -4 1 -1 225.0 -10.0 645.0 < 12 -4 1 -1 1124.0 1447.0 868.0 < 14 -4 1 -1 1096.0 1396.0 1212.0 < -15 -3 1 -1 18183.0 15404.0 2896.0 o -13 -3 1 -1 64.0 775.0 823.0 < -11 -3 1 -1 13724.0 14346.0 1904.0 o -9 -3 1 -1 2457.0 1498.0 617.0 < -7 -3 1 -1 2157.0 1964.0 680.0 < -5 -3 1 -1 407.0 734.0 596.0 < -3 -3 1 -1 395.0 128.0 747.0 < -1 -3 1 -1 213.0 -112.0 693.0 < 1 -3 1 -1 1.0 -79.0 678.0 < 3 -3 1 -1 73.0 769.0 589.0 < 5 -3 1 -1 950.0 1829.0 787.0 < 7 -3 1 -1 1576.0 2060.0 691.0 < 9 -3 1 -1 2639.0 3056.0 855.0 o 11 -3 1 -1 27324.0 26176.0 2930.0 o 13 -3 1 -1 74.0 -300.0 654.0 < 15 -3 1 -1 319.0 1129.0 1067.0 < -16 -2 1 -1 29.0 547.0 812.0 < -14 -2 1 -1 288.0 747.0 815.0 < -12 -2 1 -1 9.0 20.0 505.0 < -10 -2 1 -1 1057.0 532.0 356.0 < -8 -2 1 -1 5217.0 5090.0 710.0 o -6 -2 1 -1 18498.0 17840.0 1492.0 o -4 -2 1 -1 7886.0 8223.0 1112.0 o -2 -2 1 -1 4084.0 3584.0 927.0 o 0 -2 1 -1 1136.0 1083.0 310.0 o 2 -2 1 -1 1399.0 1818.0 718.0 < 4 -2 1 -1 1275.0 1082.0 543.0 < 6 -2 1 -1 3260.0 3232.0 631.0 o 8 -2 1 -1 960.0 966.0 418.0 < 10 -2 1 -1 2308.0 1981.0 583.0 o 12 -2 1 -1 617.0 876.0 683.0 < 14 -2 1 -1 1149.0 389.0 621.0 < 16 -2 1 -1 4.0 -1149.0 1758.0 < -17 -1 1 -1 105.0 -728.0 1134.0 < -15 -1 1 -1 5849.0 5865.0 1521.0 o -13 -1 1 -1 469.0 1281.0 617.0 < -11 -1 1 -1 469.0 892.0 528.0 < -9 -1 1 -1 4925.0 5579.0 804.0 o -7 -1 1 -1 28.0 79.0 222.0 < -5 -1 1 -1 43.0 201.0 214.0 < -3 -1 1 -1 38.0 -33.0 219.0 < -1 -1 1 -1 1428.0 1874.0 650.0 < 1 -1 1 -1 4344.0 5170.0 764.0 o 3 -1 1 -1 1563.0 1380.0 287.0 o 5 -1 1 -1 26765.0 26597.0 1422.0 o 7 -1 1 -1 371.0 502.0 347.0 < 9 -1 1 -1 14237.0 13312.0 1287.0 o 11 -1 1 -1 4877.0 5472.0 1077.0 o 13 -1 1 -1 615.0 385.0 695.0 < 15 -1 1 -1 3451.0 3471.0 1187.0 < 17 -1 1 -1 339.0 1121.0 1790.0 < -18 0 1 -1 279.0 -594.0 1913.0 < -16 0 1 -1 2313.0 2293.0 968.0 < -16 0 1 0 19574.0 19886.0 3818.0 o -14 0 1 -1 2902.0 4088.0 1238.0 o -14 0 1 0 442.0 1995.0 1263.0 < -12 0 1 -1 505.0 464.0 570.0 < -12 0 1 0 71562.0 69660.0 4823.0 o -10 0 1 -1 882.0 752.0 487.0 < -10 0 1 0 266842.0 275329.0 9986.0 o -8 0 1 -1 367.0 621.0 385.0 < -8 0 1 0 8278.0 9644.0 1598.0 o -6 0 1 -1 9892.0 9060.0 700.0 o -6 0 1 0 4275320.0 4421350.0 39130.0 o -4 0 1 -1 167.0 675.0 183.0 o -4 0 1 0 78948.0 81217.0 2075.0 o -2 0 1 -1 2284.0 1921.0 408.0 o 2 0 1 -1 203.0 120.0 102.0 < 2 0 1 0 5986.0 5356.0 526.0 o 4 0 1 -1 239.0 308.0 211.0 < 4 0 1 0 894.0 1013.0 329.0 o 6 0 1 -1 3991.0 4188.0 497.0 o 6 0 1 0 948.0 1500.0 468.0 o 8 0 1 -1 27.0 540.0 393.0 < 8 0 1 0 12142.0 11060.0 1476.0 o 10 0 1 -1 0.0 334.0 504.0 < 10 0 1 0 158507.0 160326.0 7657.0 o 12 0 1 -1 68.0 456.0 645.0 < 12 0 1 0 11234.0 9654.0 2125.0 o 14 0 1 -1 1176.0 1427.0 769.0 < 14 0 1 0 201737.0 204414.0 12242.0 o 16 0 1 -1 262.0 1175.0 958.0 < 16 0 1 0 469435.0 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496.0 617.0 1735.0 < -8 2 17 -1 25.0 407.0 1584.0 < -7 3 17 -1 200.0 -365.0 1933.0 < #===END #======================================================================= data_II #======================================================================= # 5. CHEMICAL DATA _chemical_formula_sum 'Au0.991 Cd1.778' _chemical_formula_weight 395.1 #======================================================================= # 6. CRYSTAL DATA _space_group_crystal_system monoclinic _space_group_ssg_name 'C2/m(0\b1/2)s0' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,x2,-x3,-x3+x4+1/2 3 -x1,-x2,-x3,-x4 4 x1,-x2,x3,x3-x4+1/2 5 x1+1/2,x2+1/2,x3,x4 6 -x1+1/2,x2+1/2,-x3,-x3+x4+1/2 7 -x1+1/2,-x2+1/2,-x3,-x4 8 x1+1/2,-x2+1/2,x3,x3-x4+1/2 _cell_length_a 14.7669(13) _cell_length_b 8.2470(10) _cell_length_c 12.7340(8) _cell_angle_alpha 90 _cell_angle_beta 115.145(8) _cell_angle_gamma 90 _cell_volume 1403.8(2) _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.000000 0.575500 0.500000 _cell_formula_units_Z 26 _cell_measurement_reflns_used 4268 _cell_measurement_theta_min 3.04 _cell_measurement_theta_max 28.29 _cell_measurement_temperature 293 _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 12.146 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 4255 _exptl_absorpt_coefficient_mu 84.051 _exptl_crystal_description ? _exptl_crystal_size_max 0.07 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.03 _exptl_crystal_size_rad ? _exptl_crystal_colour 'silvery with metallic luster' _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_process_details ;CrysAlisPro, Agilent Technologies, Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) (compiled Jan 23 2012,18:06:46) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_absorpt_correction_T_min 0.253 _exptl_absorpt_correction_T_max 1 #======================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ? _diffrn_ambient_temperature 293 _diffrn_source_power ? _diffrn_source_voltage ? _diffrn_source_current ? _diffrn_radiation_type ? _diffrn_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_monochromator 'graphite' _diffrn_measurement_device 'four-cycle diffractometer' _diffrn_measurement_device_type 'Xcalibur, Eos' _diffrn_detector ? _diffrn_detector_area_resol_mean 16.1367 _diffrn_measurement_method '\w scans' _diffrn_measurement_specimen_support ? _diffrn_reflns_number 31793 _diffrn_reflns_theta_min 3.04 _diffrn_reflns_theta_max 28.36 _diffrn_reflns_theta_full 27.75 _diffrn_measured_fraction_theta_max 0.94 _diffrn_measured_fraction_theta_full 0.98 _diffrn_reflns_av_R_equivalents 0.0856 _diffrn_reflns_av_unetI/netI 0.0443 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_index_m_1_min -1 _diffrn_reflns_limit_index_m_1_max 1 _diffrn_reflns_reduction_process ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_radiation_probe x-ray #======================================================================= # 8. REFINEMENT DATA _reflns_number_total 5078 _reflns_number_gt 2286 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0397 _refine_ls_wR_factor_gt 0.0803 _refine_ls_R_factor_all 0.0809 _refine_ls_wR_factor_all 0.0952 _refine_ls_goodness_of_fit_all 0.93 _refine_ls_goodness_of_fit_gt 1.20 _refine_ls_restrained_S_gt ? _refine_ls_restrained_S_all ? _refine_ls_number_reflns 5078 _refine_ls_number_parameters 271 _refine_ls_number_restraints 0 _refine_ls_number_constraints 100 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(I)+0.0004I^2^)' _refine_ls_hydrogen_treatment ? _refine_ls_shift/su_max 0.0160 _refine_ls_shift/su_mean 0.0017 _refine_diff_density_max 3.07 _refine_diff_density_min -3.52 _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 142(3) _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_abs_structure_Rogers ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Au -2.0133 8.8022 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Cd -0.8075 1.2024 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) (compiled Jan 23 2012,18:06:46) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) (compiled Jan 23 2012,18:06:46) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) (compiled Jan 23 2012,18:06:46) ; _computing_structure_solution ? _computing_structure_refinement ? _computing_molecular_graphics ? _computing_publication_material ? #======================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_disorder_assembly _atom_site_disorder_group Au1 Au 0 0 0 Uani 0.0108(3) 2 1 d . . . Au2 Au 0.13703(4) 0.5 0.92270(5) Uani 0.0152(2) 4 1 d . . . Au3 Au 0.95481(4) 0.5 0.68842(5) Uani 0.0121(2) 4 1 d . . . Au4 Au 0.09236(4) 0 0.61764(5) Uani 0.0132(2) 4 1 d . . . Au1a Au 0.82404(6) 0 0.77411(8) Uani 0.0199(4) 4 0.343(5) d . . . Cd1b Cd 0.82404(6) 0 0.77411(8) Uani 0.0199(4) 4 0.657(5) d . . . Au2a Au 0.82745(5) 0.17916(8) 0.97949(7) Uani 0.0181(3) 8 0.103(4) d . . . Cd2b Cd 0.82745(5) 0.17916(8) 0.97949(7) Uani 0.0181(3) 8 0.897(4) d . . . Au3a Au 0.77269(3) 0.69099(6) 0.65399(4) Uani 0.01481(19) 8 0.739(4) d . . . Cd3b Cd 0.77269(3) 0.69099(6) 0.65399(4) Uani 0.01481(19) 8 0.261(4) d . . . Au4a Au 0 0.5 0.5 Uani 0.0238(5) 2 0.607(8) d . . . Cd4b Cd 0 0.5 0.5 Uani 0.0238(5) 2 0.393(8) d . . . Au5a Au 0.03474(7) 0 0.79684(8) Uani 0.0333(5) 4 0.613(7) d . . . Cd5b Cd 0.03474(7) 0 0.79684(8) Uani 0.0333(5) 4 0.387(7) d . . . Cd3 Cd 0.62998(5) 0.81115(9) 0.73208(7) Uani 0.0178(3) 8 1 d . . . Cd4 Cd 0.91577(5) 0.19108(9) 0.57031(7) Uani 0.0201(3) 8 1 d . . . Cd5 Cd 0.24148(8) 0.5 0.15974(9) Uani 0.0212(4) 4 1 d . . . Cd6 Cd 0.95961(6) 0.69355(11) 0.86870(8) Uani 0.0275(3) 8 1 d . . . Cd7 Cd 0.71463(8) 0 0.53210(9) Uani 0.0189(4) 4 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Au1 Au 0.0089(3) 0.0154(4) 0.0082(4) 0 0.0040(3) 0 Au2 Au 0.0150(3) 0.0152(3) 0.0100(3) 0 0.0001(2) 0 Au3 Au 0.0110(3) 0.0165(3) 0.0090(3) 0 0.0045(2) 0 Au4 Au 0.0110(3) 0.0163(3) 0.0113(3) 0 0.0038(2) 0 Au1a Au 0.0229(5) 0.0203(5) 0.0099(5) 0 0.0006(4) 0 Cd1b Cd 0.0229(5) 0.0203(5) 0.0099(5) 0 0.0006(4) 0 Au2a Au 0.0136(4) 0.0162(4) 0.0258(5) 0.0012(3) 0.0097(3) -0.0046(3) Cd2b Cd 0.0136(4) 0.0162(4) 0.0258(5) 0.0012(3) 0.0097(3) -0.0046(3) Au3a Au 0.0123(2) 0.0186(3) 0.0150(3) 0.00000(19) 0.00723(19) -0.0004(2) Cd3b Cd 0.0123(2) 0.0186(3) 0.0150(3) 0.00000(19) 0.00723(19) -0.0004(2) Au4a Au 0.0224(6) 0.0418(9) 0.0129(6) 0 0.0130(5) 0 Cd4b Cd 0.0224(6) 0.0418(9) 0.0129(6) 0 0.0130(5) 0 Au5a Au 0.0451(7) 0.0473(7) 0.0159(5) 0 0.0208(5) 0 Cd5b Cd 0.0451(7) 0.0473(7) 0.0159(5) 0 0.0208(5) 0 Cd3 Cd 0.0135(4) 0.0174(4) 0.0219(4) 0.0020(3) 0.0068(3) -0.0055(4) Cd4 Cd 0.0133(4) 0.0188(4) 0.0227(5) 0.0029(3) 0.0023(3) -0.0084(4) Cd5 Cd 0.0232(6) 0.0253(6) 0.0096(5) 0 0.0017(4) 0 Cd6 Cd 0.0168(4) 0.0331(5) 0.0268(5) 0.0023(4) 0.0036(3) -0.0186(4) Cd7 Cd 0.0221(6) 0.0187(6) 0.0099(5) 0 0.0010(4) 0 loop_ _atom_site_Fourier_wave_vector_seq_id _jana_atom_site_Fourier_wave_vector_q1_coeff 1 1 loop_ _atom_site_occ_Fourier_id _atom_site_occ_Fourier_atom_site_label _atom_site_occ_Fourier_wave_vector_seq_id Au1ao1 Au1a 1 Cd1bo1 Cd1b 1 Au2ao1 Au2a 1 Cd2bo1 Cd2b 1 Au3ao1 Au3a 1 Cd3bo1 Cd3b 1 Au4ao1 Au4a 1 Cd4bo1 Cd4b 1 Au5ao1 Au5a 1 Cd5bo1 Cd5b 1 loop_ _atom_site_occ_Fourier_param_id _atom_site_occ_Fourier_param_cos _atom_site_occ_Fourier_param_sin Au1ao1 -0.250(5) -0.291(6) Cd1bo1 0.250(5) 0.291(6) Au2ao1 -0.046(6) 0.058(5) Cd2bo1 0.046(6) -0.058(5) Au3ao1 0.255(5) -0.232(5) Cd3bo1 -0.255(5) 0.232(5) Au4ao1 0.393(12) 0 Cd4bo1 -0.393(12) 0 Au5ao1 0.243(5) 0.327(7) Cd5bo1 -0.243(5) -0.327(7) loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id Au1x1 Au1 x 1 Au1y1 Au1 y 1 Au1z1 Au1 z 1 Au2x1 Au2 x 1 Au2y1 Au2 y 1 Au2z1 Au2 z 1 Au3x1 Au3 x 1 Au3y1 Au3 y 1 Au3z1 Au3 z 1 Au4x1 Au4 x 1 Au4y1 Au4 y 1 Au4z1 Au4 z 1 Au1ax1 Au1a x 1 Au1ay1 Au1a y 1 Au1az1 Au1a z 1 Cd1bx1 Cd1b x 1 Cd1by1 Cd1b y 1 Cd1bz1 Cd1b z 1 Au2ax1 Au2a x 1 Au2ay1 Au2a y 1 Au2az1 Au2a z 1 Cd2bx1 Cd2b x 1 Cd2by1 Cd2b y 1 Cd2bz1 Cd2b z 1 Au3ax1 Au3a x 1 Au3ay1 Au3a y 1 Au3az1 Au3a z 1 Cd3bx1 Cd3b x 1 Cd3by1 Cd3b y 1 Cd3bz1 Cd3b z 1 Au4ax1 Au4a x 1 Au4ay1 Au4a y 1 Au4az1 Au4a z 1 Cd4bx1 Cd4b x 1 Cd4by1 Cd4b y 1 Cd4bz1 Cd4b z 1 Au5ax1 Au5a x 1 Au5ay1 Au5a y 1 Au5az1 Au5a z 1 Cd5bx1 Cd5b x 1 Cd5by1 Cd5b y 1 Cd5bz1 Cd5b z 1 Cd3x1 Cd3 x 1 Cd3y1 Cd3 y 1 Cd3z1 Cd3 z 1 Cd4x1 Cd4 x 1 Cd4y1 Cd4 y 1 Cd4z1 Cd4 z 1 Cd5x1 Cd5 x 1 Cd5y1 Cd5 y 1 Cd5z1 Cd5 z 1 Cd6x1 Cd6 x 1 Cd6y1 Cd6 y 1 Cd6z1 Cd6 z 1 Cd7x1 Cd7 x 1 Cd7y1 Cd7 y 1 Cd7z1 Cd7 z 1 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Au1x1 0 0.00056(8) Au1y1 0 0 Au1z1 0 0.00200(11) Au2x1 0.000953(15) 0.00385(6) Au2y1 0.00203(10) -0.00050(3) Au2z1 -0.000935(19) -0.00378(8) Au3x1 0.00189(5) 0.00127(3) Au3y1 -0.00471(6) 0.00701(9) Au3z1 0.00375(6) 0.00252(4) Au4x1 -0.00041(5) -0.00016(2) Au4y1 -0.00272(4) 0.00702(10) Au4z1 -0.00711(7) -0.00276(3) Au1ax1 0.00636(7) 0.00741(8) Au1ay1 0.00258(13) -0.00222(11) Au1az1 -0.00018(8) -0.00021(10) Cd1bx1 0.00636(7) 0.00741(8) Cd1by1 0.00258(13) -0.00222(11) Cd1bz1 -0.00018(8) -0.00021(10) Au2ax1 -0.00034(7) 0.00161(7) Au2ay1 -0.00221(13) -0.00153(13) Au2az1 0.00052(10) 0.00266(10) Cd2bx1 -0.00034(7) 0.00161(7) Cd2by1 -0.00221(13) -0.00153(13) Cd2bz1 0.00052(10) 0.00266(10) Au3ax1 -0.00051(5) 0.00184(5) Au3ay1 -0.00176(8) -0.00371(8) Au3az1 -0.00058(7) 0.00173(7) Cd3bx1 -0.00051(5) 0.00184(5) Cd3by1 -0.00176(8) -0.00371(8) Cd3bz1 -0.00058(7) 0.00173(7) Au4ax1 0 0 Au4ay1 0 -0.0258(2) Au4az1 0 0 Cd4bx1 0 0 Cd4by1 0 -0.0258(2) Cd4bz1 0 0 Au5ax1 0.00537(7) 0.00723(9) Au5ay1 0.00906(14) -0.00672(11) Au5az1 0.00255(7) 0.00344(10) Cd5bx1 0.00537(7) 0.00723(9) Cd5by1 0.00906(14) -0.00672(11) Cd5bz1 0.00255(7) 0.00344(10) Cd3x1 -0.00026(8) -0.00142(8) Cd3y1 0.00104(14) -0.00198(14) Cd3z1 -0.00626(12) -0.00151(11) Cd4x1 -0.00063(8) -0.00123(8) Cd4y1 -0.00171(15) -0.00663(15) Cd4z1 0.00351(12) 0.01036(12) Cd5x1 0.00273(6) -0.00498(11) Cd5y1 -0.00902(19) -0.00495(11) Cd5z1 0.00040(7) -0.00073(13) Cd6x1 -0.00052(9) 0.00098(9) Cd6y1 0.00966(17) -0.00377(17) Cd6z1 -0.00979(12) 0.00396(12) Cd7x1 -0.00703(12) -0.000711(12) Cd7y1 0.00074(2) -0.0073(2) Cd7z1 -0.00067(15) -0.000068(15) loop_ _atom_site_U_Fourier_id _atom_site_U_Fourier_atom_site_label _atom_site_U_Fourier_tens_elem _atom_site_U_Fourier_wave_vector_seq_id Au1U111 Au1 U11 1 Au1U221 Au1 U22 1 Au1U331 Au1 U33 1 Au1U121 Au1 U12 1 Au1U131 Au1 U13 1 Au1U231 Au1 U23 1 Au2U111 Au2 U11 1 Au2U221 Au2 U22 1 Au2U331 Au2 U33 1 Au2U121 Au2 U12 1 Au2U131 Au2 U13 1 Au2U231 Au2 U23 1 Au3U111 Au3 U11 1 Au3U221 Au3 U22 1 Au3U331 Au3 U33 1 Au3U121 Au3 U12 1 Au3U131 Au3 U13 1 Au3U231 Au3 U23 1 Au4U111 Au4 U11 1 Au4U221 Au4 U22 1 Au4U331 Au4 U33 1 Au4U121 Au4 U12 1 Au4U131 Au4 U13 1 Au4U231 Au4 U23 1 Au1aU111 Au1a U11 1 Au1aU221 Au1a U22 1 Au1aU331 Au1a U33 1 Au1aU121 Au1a U12 1 Au1aU131 Au1a U13 1 Au1aU231 Au1a U23 1 Cd1bU111 Cd1b U11 1 Cd1bU221 Cd1b U22 1 Cd1bU331 Cd1b U33 1 Cd1bU121 Cd1b U12 1 Cd1bU131 Cd1b U13 1 Cd1bU231 Cd1b U23 1 Au2aU111 Au2a U11 1 Au2aU221 Au2a U22 1 Au2aU331 Au2a U33 1 Au2aU121 Au2a U12 1 Au2aU131 Au2a U13 1 Au2aU231 Au2a U23 1 Cd2bU111 Cd2b U11 1 Cd2bU221 Cd2b U22 1 Cd2bU331 Cd2b U33 1 Cd2bU121 Cd2b U12 1 Cd2bU131 Cd2b U13 1 Cd2bU231 Cd2b U23 1 Au3aU111 Au3a U11 1 Au3aU221 Au3a U22 1 Au3aU331 Au3a U33 1 Au3aU121 Au3a U12 1 Au3aU131 Au3a U13 1 Au3aU231 Au3a U23 1 Cd3bU111 Cd3b U11 1 Cd3bU221 Cd3b U22 1 Cd3bU331 Cd3b U33 1 Cd3bU121 Cd3b U12 1 Cd3bU131 Cd3b U13 1 Cd3bU231 Cd3b U23 1 Au4aU111 Au4a U11 1 Au4aU221 Au4a U22 1 Au4aU331 Au4a U33 1 Au4aU121 Au4a U12 1 Au4aU131 Au4a U13 1 Au4aU231 Au4a U23 1 Cd4bU111 Cd4b U11 1 Cd4bU221 Cd4b U22 1 Cd4bU331 Cd4b U33 1 Cd4bU121 Cd4b U12 1 Cd4bU131 Cd4b U13 1 Cd4bU231 Cd4b U23 1 Au5aU111 Au5a U11 1 Au5aU221 Au5a U22 1 Au5aU331 Au5a U33 1 Au5aU121 Au5a U12 1 Au5aU131 Au5a U13 1 Au5aU231 Au5a U23 1 Cd5bU111 Cd5b U11 1 Cd5bU221 Cd5b U22 1 Cd5bU331 Cd5b U33 1 Cd5bU121 Cd5b U12 1 Cd5bU131 Cd5b U13 1 Cd5bU231 Cd5b U23 1 Cd3U111 Cd3 U11 1 Cd3U221 Cd3 U22 1 Cd3U331 Cd3 U33 1 Cd3U121 Cd3 U12 1 Cd3U131 Cd3 U13 1 Cd3U231 Cd3 U23 1 Cd4U111 Cd4 U11 1 Cd4U221 Cd4 U22 1 Cd4U331 Cd4 U33 1 Cd4U121 Cd4 U12 1 Cd4U131 Cd4 U13 1 Cd4U231 Cd4 U23 1 Cd5U111 Cd5 U11 1 Cd5U221 Cd5 U22 1 Cd5U331 Cd5 U33 1 Cd5U121 Cd5 U12 1 Cd5U131 Cd5 U13 1 Cd5U231 Cd5 U23 1 Cd6U111 Cd6 U11 1 Cd6U221 Cd6 U22 1 Cd6U331 Cd6 U33 1 Cd6U121 Cd6 U12 1 Cd6U131 Cd6 U13 1 Cd6U231 Cd6 U23 1 Cd7U111 Cd7 U11 1 Cd7U221 Cd7 U22 1 Cd7U331 Cd7 U33 1 Cd7U121 Cd7 U12 1 Cd7U131 Cd7 U13 1 Cd7U231 Cd7 U23 1 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin Au1U111 0 0 Au1U221 0 0 Au1U331 0 0 Au1U121 0.0013(5) 0 Au1U131 0 0 Au1U231 0.0013(5) 0 Au2U111 -0.00037(10) -0.0015(4) Au2U221 0.00004(11) 0.0001(4) Au2U331 -0.00046(11) -0.0019(5) Au2U121 0.0002(3) -0.00005(9) Au2U131 0.00023(8) 0.0009(3) Au2U231 -0.0012(4) 0.00029(10) Au3U111 -0.0007(3) -0.0005(2) Au3U221 0.0025(4) 0.0017(3) Au3U331 -0.0019(4) -0.0013(3) Au3U121 -0.00039(19) 0.0006(3) Au3U131 -0.0011(3) -0.00073(18) Au3U231 -0.0012(2) 0.0018(3) Au4U111 0.0003(3) 0.00012(13) Au4U221 0.0035(4) 0.00135(17) Au4U331 -0.0048(5) -0.00185(18) Au4U121 -0.00015(12) 0.0004(3) Au4U131 0.0000(3) 0.00000(12) Au4U231 0.00087(14) -0.0023(4) Au1aU111 -0.0068(5) -0.0079(6) Au1aU221 -0.0017(6) -0.0020(7) Au1aU331 0.0027(5) 0.0032(6) Au1aU121 0.0023(4) -0.0019(4) Au1aU131 -0.0014(4) -0.0016(4) Au1aU231 0.0003(5) -0.0002(4) Cd1bU111 -0.0068(5) -0.0079(6) Cd1bU221 -0.0017(6) -0.0020(7) Cd1bU331 0.0027(5) 0.0032(6) Cd1bU121 0.0023(4) -0.0019(4) Cd1bU131 -0.0014(4) -0.0016(4) Cd1bU231 0.0003(5) -0.0002(4) Au2aU111 -0.0001(6) 0.0010(6) Au2aU221 -0.0009(7) 0.0009(7) Au2aU331 -0.0023(8) 0.0055(8) Au2aU121 -0.0005(4) 0.0000(4) Au2aU131 -0.0006(5) 0.0019(5) Au2aU231 -0.0003(5) -0.0010(5) Cd2bU111 -0.0001(6) 0.0010(6) Cd2bU221 -0.0009(7) 0.0009(7) Cd2bU331 -0.0023(8) 0.0055(8) Cd2bU121 -0.0005(4) 0.0000(4) Cd2bU131 -0.0006(5) 0.0019(5) Cd2bU231 -0.0003(5) -0.0010(5) Au3aU111 -0.0011(3) 0.0018(3) Au3aU221 -0.0020(4) -0.0012(4) Au3aU331 -0.0017(4) 0.0025(4) Au3aU121 0.0004(3) 0.0007(3) Au3aU131 -0.0008(3) 0.0017(3) Au3aU231 0.0005(4) 0.0008(4) Cd3bU111 -0.0011(3) 0.0018(3) Cd3bU221 -0.0020(4) -0.0012(4) Cd3bU331 -0.0017(4) 0.0025(4) Cd3bU121 0.0004(3) 0.0007(3) Cd3bU131 -0.0008(3) 0.0017(3) Cd3bU231 0.0005(4) 0.0008(4) Au4aU111 -0.0062(10) 0 Au4aU221 0.0018(15) 0 Au4aU331 -0.0031(11) 0 Au4aU121 0 0 Au4aU131 -0.0044(8) 0 Au4aU231 0 0 Cd4bU111 -0.0062(10) 0 Cd4bU221 0.0018(15) 0 Cd4bU331 -0.0031(11) 0 Cd4bU121 0 0 Cd4bU131 -0.0044(8) 0 Cd4bU231 0 0 Au5aU111 -0.0237(6) -0.0320(8) Au5aU221 -0.0116(7) -0.0156(9) Au5aU331 -0.0053(5) -0.0072(7) Au5aU121 -0.0003(5) 0.0002(4) Au5aU131 -0.0106(4) -0.0143(6) Au5aU231 -0.0003(5) 0.0002(4) Cd5bU111 -0.0237(6) -0.0320(8) Cd5bU221 -0.0116(7) -0.0156(9) Cd5bU331 -0.0053(5) -0.0072(7) Cd5bU121 -0.0003(5) 0.0002(4) Cd5bU131 -0.0106(4) -0.0143(6) Cd5bU231 -0.0003(5) 0.0002(4) Cd3U111 0.0007(5) -0.0009(5) Cd3U221 0.0008(6) -0.0004(6) Cd3U331 -0.0034(7) -0.0009(7) Cd3U121 0.0011(5) 0.0004(5) Cd3U131 0.0012(5) -0.0002(5) Cd3U231 0.0019(6) 0.0023(6) Cd4U111 -0.0010(5) -0.0001(5) Cd4U221 -0.0043(7) -0.0027(7) Cd4U331 -0.0085(8) -0.0051(7) Cd4U121 -0.0022(5) -0.0018(5) Cd4U131 0.0016(5) 0.0035(5) Cd4U231 0.0059(6) 0.0034(6) Cd5U111 -0.0033(4) 0.0061(7) Cd5U221 0.0016(5) -0.0029(9) Cd5U331 0.0007(4) -0.0013(8) Cd5U121 -0.0039(7) -0.0021(4) Cd5U131 0.0003(3) -0.0006(6) Cd5U231 0.0030(7) 0.0016(4) Cd6U111 -0.0003(6) 0.0009(6) Cd6U221 -0.0120(8) 0.0000(8) Cd6U331 -0.0145(8) 0.0033(8) Cd6U121 0.0020(6) 0.0009(6) Cd6U131 -0.0022(5) 0.0006(6) Cd6U231 0.0137(7) -0.0005(7) Cd7U111 -0.0100(9) -0.00101(9) Cd7U221 0.0012(9) 0.00012(9) Cd7U331 -0.0014(9) -0.00014(9) Cd7U121 -0.00049(8) 0.0048(7) Cd7U131 -0.0005(7) -0.00005(7) Cd7U231 0.00012(8) -0.0012(8) #======================================================================= # 11. STRUCTURE-FACTOR LIST loop_ _refln_index_h _refln_index_k _refln_index_l _refln_index_m_1 _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_include_status 2 0 0 0 8527.0 11915.0 1175.0 o 4 0 0 0 50127.0 55808.0 1824.0 o 6 0 0 0 13125.0 11879.0 1045.0 o 8 0 0 0 15196.0 16856.0 1439.0 o 10 0 0 0 62420.0 60571.0 2725.0 o 12 0 0 0 721.0 1033.0 534.0 < 14 0 0 0 2276.0 2600.0 814.0 o 16 0 0 0 30720.0 29501.0 3700.0 o 3 1 0 0 5100.0 5125.0 367.0 o 5 1 0 0 36435.0 35159.0 1129.0 o 7 1 0 0 3029.0 3439.0 401.0 o 9 1 0 0 47073.0 49035.0 1786.0 o 11 1 0 0 947497.0 940840.0 9002.0 o 13 1 0 0 3530.0 3343.0 672.0 o 15 1 0 0 32954.0 31800.0 2342.0 o 17 1 0 0 2833.0 2427.0 1809.0 < 0 2 0 0 290068.0 292655.0 4158.0 o 2 2 0 0 230319.0 231810.0 2703.0 o 4 2 0 0 49399.0 48498.0 1509.0 o 6 2 0 0 65316.0 66761.0 1907.0 o 8 2 0 0 12394.0 12574.0 846.0 o 10 2 0 0 6178.0 6381.0 740.0 o 12 2 0 0 328.0 384.0 382.0 < 14 2 0 0 41.0 365.0 416.0 < 16 2 0 0 6925.0 7566.0 1268.0 o 1 3 0 0 31169.0 25629.0 932.0 o 3 3 0 0 52037.0 48035.0 1487.0 o 5 3 0 0 8363.0 7575.0 772.0 o 7 3 0 0 9362.0 9748.0 842.0 o 9 3 0 0 182405.0 185640.0 4080.0 o 11 3 0 0 39374.0 44625.0 2278.0 o 13 3 0 0 1837.0 3024.0 702.0 o 15 3 0 0 28087.0 30080.0 2744.0 o 0 4 0 0 2286530.0 2091820.0 13776.0 o 2 4 0 0 86824.0 79750.0 1811.0 o 4 4 0 0 40529.0 32822.0 1519.0 o 6 4 0 0 717.0 1150.0 418.0 < 8 4 0 0 16196.0 16462.0 1324.0 o 10 4 0 0 4233.0 5170.0 956.0 o 12 4 0 0 3000.0 4580.0 867.0 o 14 4 0 0 263.0 230.0 328.0 < 16 4 0 0 1837.0 2233.0 1517.0 < 1 5 0 0 3343.0 2782.0 375.0 o 3 5 0 0 4670.0 4512.0 504.0 o 5 5 0 0 66550.0 67227.0 2378.0 o 7 5 0 0 478.0 904.0 447.0 < 9 5 0 0 114222.0 110749.0 4597.0 o 11 5 0 0 1374180.0 1406000.0 18846.0 o 13 5 0 0 10445.0 11473.0 1782.0 o 15 5 0 0 9631.0 9674.0 2312.0 o 0 6 0 0 3178910.0 2866740.0 25268.0 o 2 6 0 0 519.0 819.0 370.0 < 4 6 0 0 488.0 839.0 341.0 < 6 6 0 0 205.0 151.0 310.0 < 8 6 0 0 3143.0 2066.0 649.0 o 10 6 0 0 11953.0 12172.0 1634.0 o 12 6 0 0 598.0 1064.0 746.0 < 14 6 0 0 844.0 694.0 791.0 < 1 7 0 0 10979.0 11026.0 1211.0 o 3 7 0 0 980.0 1783.0 706.0 < 5 7 0 0 7482.0 7455.0 1066.0 o 7 7 0 0 1871.0 1894.0 836.0 < 9 7 0 0 19712.0 17482.0 1890.0 o 11 7 0 0 38540.0 43118.0 3491.0 o 13 7 0 0 1136.0 1297.0 1064.0 < 0 8 0 0 3482.0 3266.0 918.0 o 2 8 0 0 77972.0 72189.0 3527.0 o 4 8 0 0 4008.0 3467.0 918.0 o 6 8 0 0 14782.0 13777.0 2067.0 o 8 8 0 0 740.0 421.0 589.0 < 10 8 0 0 1732.0 1577.0 612.0 < 12 8 0 0 534.0 222.0 890.0 < 1 9 0 0 439.0 279.0 324.0 < 3 9 0 0 13559.0 11181.0 1652.0 o 5 9 0 0 3814.0 3431.0 935.0 o 7 9 0 0 1054.0 1268.0 888.0 < 9 9 0 0 20548.0 24596.0 3503.0 o 0 10 0 0 835501.0 842958.0 18358.0 o 2 10 0 0 271.0 -137.0 432.0 < 4 10 0 0 409.0 131.0 308.0 < 6 10 0 0 10644.0 13514.0 4354.0 o -4 -10 1 -1 151.0 483.0 988.0 < -2 -10 1 -1 4.0 233.0 645.0 < 0 -10 1 -1 483.0 913.0 839.0 < 2 -10 1 -1 264.0 -476.0 793.0 < -7 -9 1 -1 150.0 490.0 669.0 < -5 -9 1 -1 1081.0 1223.0 688.0 < -3 -9 1 -1 82.0 128.0 500.0 < -1 -9 1 -1 519.0 702.0 422.0 < 1 -9 1 -1 349.0 566.0 389.0 < 3 -9 1 -1 761.0 751.0 512.0 < 5 -9 1 -1 376.0 1217.0 766.0 < 7 -9 1 -1 285.0 -774.0 1144.0 < -10 -8 1 -1 1309.0 2015.0 1109.0 < -8 -8 1 -1 4110.0 6028.0 1431.0 o -6 -8 1 -1 34285.0 34638.0 6003.0 o -4 -8 1 -1 5075.0 4991.0 1155.0 o -2 -8 1 -1 713.0 1227.0 486.0 < 0 -8 1 -1 4866.0 4772.0 884.0 o 2 -8 1 -1 1634.0 1090.0 567.0 < 4 -8 1 -1 443.0 456.0 470.0 < 6 -8 1 -1 10.0 237.0 530.0 < 8 -8 1 -1 570.0 737.0 580.0 < 10 -8 1 -1 2090.0 2884.0 1480.0 < -11 -7 1 -1 3977.0 3801.0 1087.0 o -9 -7 1 -1 5565.0 4675.0 1400.0 o -7 -7 1 -1 255.0 247.0 584.0 < -5 -7 1 -1 993.0 566.0 577.0 < -3 -7 1 -1 33.0 -60.0 293.0 < -1 -7 1 -1 66.0 -62.0 227.0 < 1 -7 1 -1 155.0 224.0 369.0 < 3 -7 1 -1 4085.0 4175.0 1007.0 o 5 -7 1 -1 3007.0 2760.0 888.0 o 7 -7 1 -1 955.0 1141.0 643.0 < 9 -7 1 -1 10443.0 11462.0 1822.0 o 11 -7 1 -1 6908.0 7462.0 1453.0 o -12 -6 1 -1 498.0 900.0 708.0 < -10 -6 1 -1 683.0 180.0 546.0 < -8 -6 1 -1 6770.0 6661.0 1226.0 o -6 -6 1 -1 1877.0 2026.0 620.0 o -4 -6 1 -1 6919.0 6679.0 1047.0 o -2 -6 1 -1 44.0 298.0 259.0 < 0 -6 1 -1 10110.0 9812.0 1137.0 o 2 -6 1 -1 783.0 814.0 518.0 < 4 -6 1 -1 4955.0 5632.0 932.0 o 6 -6 1 -1 1238.0 893.0 574.0 < 8 -6 1 -1 55.0 117.0 315.0 < 10 -6 1 -1 274.0 332.0 415.0 < 12 -6 1 -1 4.0 250.0 555.0 < -15 -5 1 -1 10366.0 10279.0 3245.0 o -13 -5 1 -1 87.0 191.0 370.0 < -11 -5 1 -1 250.0 258.0 444.0 < -9 -5 1 -1 2425.0 2130.0 711.0 < -7 -5 1 -1 528.0 251.0 421.0 < -5 -5 1 -1 674.0 1093.0 423.0 < -3 -5 1 -1 124.0 316.0 347.0 < -1 -5 1 -1 248.0 339.0 295.0 < 1 -5 1 -1 1153.0 987.0 311.0 o 3 -5 1 -1 1594.0 1374.0 401.0 o 5 -5 1 -1 18428.0 16594.0 1605.0 o 7 -5 1 -1 4878.0 3715.0 942.0 o 9 -5 1 -1 14248.0 12942.0 1714.0 o 11 -5 1 -1 10881.0 12540.0 1956.0 o 13 -5 1 -1 213.0 626.0 523.0 < -16 -4 1 -1 899.0 563.0 754.0 < -14 -4 1 -1 150.0 398.0 509.0 < -12 -4 1 -1 2869.0 2564.0 780.0 o -10 -4 1 -1 1274.0 1696.0 580.0 < -8 -4 1 -1 1588.0 1817.0 475.0 o -6 -4 1 -1 40329.0 39552.0 2110.0 o -4 -4 1 -1 256.0 447.0 267.0 < -2 -4 1 -1 7377.0 7162.0 643.0 o 0 -4 1 -1 380.0 453.0 207.0 < 2 -4 1 -1 276.0 554.0 227.0 < 4 -4 1 -1 1.0 302.0 290.0 < 6 -4 1 -1 70.0 517.0 443.0 < 8 -4 1 -1 345.0 23.0 450.0 < 10 -4 1 -1 65.0 66.0 214.0 < 12 -4 1 -1 902.0 2011.0 628.0 o 14 -4 1 -1 1197.0 1964.0 830.0 < -15 -3 1 -1 16050.0 14317.0 2536.0 o -13 -3 1 -1 65.0 91.0 449.0 < -11 -3 1 -1 12285.0 13197.0 1379.0 o -9 -3 1 -1 2048.0 1818.0 572.0 o -7 -3 1 -1 1742.0 2048.0 435.0 o -5 -3 1 -1 353.0 626.0 293.0 < -3 -3 1 -1 208.0 264.0 154.0 < -1 -3 1 -1 199.0 265.0 182.0 < 1 -3 1 -1 3.0 210.0 109.0 < 3 -3 1 -1 52.0 176.0 285.0 < 5 -3 1 -1 996.0 839.0 250.0 o 7 -3 1 -1 1426.0 1070.0 342.0 o 9 -3 1 -1 2527.0 2669.0 608.0 o 11 -3 1 -1 26707.0 29596.0 2129.0 o 13 -3 1 -1 247.0 756.0 510.0 < 15 -3 1 -1 375.0 1382.0 661.0 < -16 -2 1 -1 50.0 88.0 415.0 < -14 -2 1 -1 323.0 513.0 422.0 < -12 -2 1 -1 1.0 -207.0 316.0 < -10 -2 1 -1 950.0 998.0 347.0 < -8 -2 1 -1 5136.0 5894.0 731.0 o -6 -2 1 -1 17339.0 17064.0 1044.0 o -4 -2 1 -1 7076.0 6422.0 585.0 o -2 -2 1 -1 3852.0 3252.0 332.0 o 0 -2 1 -1 1021.0 762.0 204.0 o 2 -2 1 -1 1257.0 1493.0 325.0 o 4 -2 1 -1 1088.0 1157.0 341.0 o 6 -2 1 -1 3127.0 3378.0 527.0 o 8 -2 1 -1 741.0 748.0 254.0 < 10 -2 1 -1 2683.0 2520.0 534.0 o 12 -2 1 -1 463.0 571.0 449.0 < 14 -2 1 -1 998.0 571.0 412.0 < 16 -2 1 -1 12.0 -322.0 427.0 < -17 -1 1 -1 99.0 35.0 319.0 < -15 -1 1 -1 5650.0 5375.0 969.0 o -13 -1 1 -1 489.0 530.0 281.0 < -11 -1 1 -1 459.0 641.0 410.0 < -9 -1 1 -1 4935.0 5529.0 609.0 o -7 -1 1 -1 30.0 49.0 193.0 < -5 -1 1 -1 66.0 193.0 185.0 < -3 -1 1 -1 42.0 35.0 122.0 < -1 -1 1 -1 1340.0 1305.0 168.0 o 1 -1 1 -1 4118.0 3284.0 347.0 o 3 -1 1 -1 1458.0 1282.0 267.0 o 5 -1 1 -1 25070.0 24426.0 1077.0 o 7 -1 1 -1 311.0 381.0 165.0 < 9 -1 1 -1 13412.0 13769.0 1035.0 o 11 -1 1 -1 4104.0 4711.0 708.0 o 13 -1 1 -1 467.0 757.0 344.0 < 15 -1 1 -1 3150.0 2816.0 751.0 o 17 -1 1 -1 275.0 -285.0 1070.0 < -16 0 1 -1 2014.0 2258.0 830.0 < -16 0 1 0 20105.0 18771.0 2898.0 o -14 0 1 -1 2608.0 2594.0 566.0 o -14 0 1 0 423.0 581.0 507.0 < -12 0 1 -1 461.0 547.0 285.0 < -12 0 1 0 71714.0 71962.0 3630.0 o -10 0 1 -1 693.0 567.0 239.0 < -10 0 1 0 264165.0 268980.0 6286.0 o -8 0 1 -1 287.0 299.0 123.0 < -8 0 1 0 8371.0 10914.0 1132.0 o -6 0 1 -1 9117.0 8874.0 585.0 o -6 0 1 0 4306040.0 4645530.0 33830.0 o -4 0 1 -1 126.0 142.0 88.0 < -4 0 1 0 78057.0 81310.0 1987.0 o -2 0 1 -1 2154.0 2004.0 309.0 o 2 0 1 -1 188.0 56.0 71.0 < 2 0 1 0 5813.0 5564.0 483.0 o 4 0 1 -1 198.0 182.0 93.0 < 4 0 1 0 1178.0 1593.0 349.0 o 6 0 1 -1 3889.0 4333.0 461.0 o 6 0 1 0 710.0 786.0 310.0 < 8 0 1 -1 20.0 23.0 140.0 < 8 0 1 0 11525.0 11814.0 1307.0 o 10 0 1 -1 6.0 133.0 205.0 < 10 0 1 0 155617.0 151310.0 4619.0 o 12 0 1 -1 65.0 259.0 234.0 < 12 0 1 0 11660.0 10632.0 1510.0 o 14 0 1 -1 1499.0 1345.0 466.0 < 14 0 1 0 198265.0 194221.0 7446.0 o 16 0 1 -1 313.0 1893.0 736.0 < 16 0 1 0 458967.0 425359.0 14584.0 o -17 1 1 -1 4435.0 5808.0 1696.0 o -17 1 1 0 348713.0 370415.0 9260.0 o -15 1 1 -1 19286.0 20200.0 1879.0 o -15 1 1 0 11163.0 12644.0 1580.0 o -13 1 1 -1 295.0 1055.0 441.0 < -13 1 1 0 1444.0 1730.0 435.0 o -11 1 1 -1 242.0 353.0 244.0 < -11 1 1 0 241.0 723.0 433.0 < -9 1 1 -1 108.0 254.0 176.0 < -9 1 1 0 15104.0 16110.0 971.0 o -7 1 1 -1 45.0 123.0 140.0 < -7 1 1 0 652.0 2356.0 373.0 o -5 1 1 -1 36.0 136.0 99.0 < -5 1 1 0 23027.0 22115.0 829.0 o -3 1 1 -1 689.0 716.0 122.0 o -3 1 1 0 6481.0 6572.0 352.0 o -1 1 1 0 779.0 685.0 241.0 < 1 1 1 0 23074.0 18162.0 743.0 o 3 1 1 -1 253.0 287.0 96.0 o 3 1 1 0 169048.0 161041.0 2279.0 o 5 1 1 -1 7750.0 8195.0 557.0 o 5 1 1 0 3288620.0 3282500.0 12405.0 o 7 1 1 -1 4674.0 5525.0 554.0 o 7 1 1 0 8014.0 8447.0 708.0 o 9 1 1 -1 8.0 72.0 170.0 < 9 1 1 0 47382.0 47272.0 1863.0 o 11 1 1 -1 19617.0 19663.0 1312.0 o 11 1 1 0 5680.0 4959.0 688.0 o 13 1 1 -1 2143.0 1977.0 512.0 o 13 1 1 0 9829.0 9170.0 1078.0 o 15 1 1 -1 25.0 318.0 295.0 < 15 1 1 0 3690.0 3763.0 734.0 o 17 1 1 -1 590.0 -32.0 888.0 < -16 2 1 -1 1621.0 1613.0 600.0 < -16 2 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< -11 -3 15 -1 1372.0 1118.0 1129.0 < -9 -3 15 -1 15.0 -113.0 1280.0 < -7 -3 15 -1 86.0 799.0 1230.0 < -5 -3 15 -1 242.0 678.0 748.0 < -3 -3 15 -1 1249.0 1052.0 962.0 < -1 -3 15 -1 5859.0 4540.0 2057.0 < -12 -2 15 -1 1341.0 1918.0 1320.0 < -10 -2 15 -1 29102.0 32163.0 4385.0 o -8 -2 15 -1 169.0 473.0 759.0 < -6 -2 15 -1 3012.0 3787.0 1300.0 < -4 -2 15 -1 7472.0 9166.0 2022.0 o -2 -2 15 -1 119.0 487.0 672.0 < 0 -2 15 -1 87.0 -267.0 845.0 < -15 -1 15 -1 562.0 -59.0 867.0 < -13 -1 15 -1 257.0 -11.0 443.0 < -11 -1 15 -1 202.0 566.0 569.0 < -9 -1 15 -1 955.0 652.0 736.0 < -7 -1 15 -1 31.0 -131.0 382.0 < -5 -1 15 -1 2631.0 3129.0 1326.0 < -3 -1 15 -1 433.0 669.0 759.0 < -1 -1 15 -1 4809.0 3661.0 1942.0 < 1 -1 15 -1 27930.0 21005.0 5683.0 o -14 0 15 -1 193.0 708.0 816.0 < -14 0 15 0 327108.0 302998.0 16418.0 o -12 0 15 -1 241.0 45.0 489.0 < -12 0 15 0 119118.0 99750.0 9260.0 o -10 0 15 -1 4398.0 5023.0 1181.0 o -10 0 15 0 44273.0 39003.0 5964.0 o -8 0 15 -1 8739.0 7933.0 2033.0 o -8 0 15 0 39976.0 34335.0 5508.0 o -6 0 15 -1 568.0 228.0 524.0 < -6 0 15 0 22123.0 26232.0 7384.0 o -4 0 15 -1 100.0 -187.0 634.0 < -4 0 15 0 24672.0 23323.0 4792.0 o -2 0 15 -1 59.0 136.0 604.0 < -2 0 15 0 21767.0 21154.0 4492.0 o 0 0 15 -1 283.0 -105.0 572.0 < 2 0 15 -1 145.0 496.0 982.0 < -15 1 15 -1 2887.0 3001.0 1161.0 < -15 1 15 0 4128.0 3309.0 2302.0 < -13 1 15 -1 222.0 188.0 520.0 < -13 1 15 0 169.0 -62.0 719.0 < -11 1 15 -1 555.0 373.0 566.0 < -11 1 15 0 524.0 597.0 561.0 < -9 1 15 -1 97.0 658.0 543.0 < -9 1 15 0 2492.0 3345.0 1258.0 < -7 1 15 -1 56.0 -500.0 577.0 < -7 1 15 0 44169.0 45625.0 4438.0 o -5 1 15 -1 282.0 752.0 1343.0 < -5 1 15 0 304.0 282.0 776.0 < -3 1 15 -1 455.0 791.0 717.0 < -3 1 15 0 485402.0 453038.0 14907.0 o -1 1 15 -1 19299.0 19203.0 4268.0 o -1 1 15 0 60911.0 63284.0 7490.0 o 1 1 15 -1 1585.0 1198.0 729.0 < -14 2 15 -1 872.0 541.0 776.0 < -12 2 15 -1 1849.0 1650.0 779.0 < -12 2 15 0 74827.0 78246.0 5956.0 o -10 2 15 -1 6134.0 7577.0 1562.0 o -10 2 15 0 20802.0 20069.0 3080.0 o -8 2 15 -1 3704.0 2899.0 1271.0 < -8 2 15 0 32673.0 31417.0 3743.0 o -6 2 15 -1 12100.0 12580.0 2482.0 o -6 2 15 0 18298.0 16811.0 2507.0 o -4 2 15 -1 286.0 -137.0 717.0 < -4 2 15 0 92.0 709.0 1095.0 < -2 2 15 -1 14.0 265.0 979.0 < -2 2 15 0 962.0 1295.0 746.0 < 0 2 15 -1 5833.0 4702.0 1397.0 o 0 2 15 0 1026.0 265.0 837.0 < -13 3 15 -1 55.0 803.0 1089.0 < -11 3 15 -1 1400.0 1345.0 931.0 < -11 3 15 0 2301.0 1528.0 1170.0 < -9 3 15 -1 280.0 96.0 637.0 < -9 3 15 0 16445.0 18541.0 3521.0 o -7 3 15 -1 430.0 1283.0 961.0 < -7 3 15 0 3258.0 3653.0 1618.0 < -5 3 15 -1 13.0 657.0 837.0 < -5 3 15 0 46910.0 53191.0 5289.0 o -3 3 15 -1 1350.0 1958.0 1076.0 < -3 3 15 0 93937.0 96911.0 8173.0 o -1 3 15 -1 2854.0 4068.0 1322.0 o -12 4 15 -1 1831.0 765.0 1656.0 < -10 4 15 -1 28629.0 30126.0 4635.0 o -8 4 15 -1 461.0 447.0 1318.0 < -8 4 15 0 18914.0 16316.0 5758.0 < -6 4 15 -1 275.0 843.0 796.0 < -6 4 15 0 489.0 2.0 740.0 < -4 4 15 -1 2932.0 3639.0 1539.0 < -4 4 15 0 270.0 958.0 1534.0 < -2 4 15 -1 18.0 120.0 700.0 < -9 5 15 -1 904.0 635.0 1360.0 < -7 5 15 -1 174.0 879.0 1146.0 < -7 5 15 0 58773.0 49149.0 9934.0 o -5 5 15 -1 366.0 1614.0 1123.0 < -6 6 15 -1 3463.0 1420.0 2281.0 < -7 -3 16 -1 1352.0 604.0 1153.0 < -5 -3 16 -1 232.0 1332.0 2080.0 < -10 -2 16 -1 192.0 884.0 1300.0 < -8 -2 16 -1 98.0 -671.0 834.0 < -6 -2 16 -1 4.0 -390.0 791.0 < -4 -2 16 -1 206.0 -162.0 1226.0 < -2 -2 16 -1 9.0 535.0 2820.0 < -13 -1 16 -1 563.0 82.0 629.0 < -11 -1 16 -1 3721.0 2756.0 1106.0 < -9 -1 16 -1 2050.0 1924.0 1032.0 < -7 -1 16 -1 26.0 802.0 785.0 < -5 -1 16 -1 4521.0 4327.0 1891.0 < -3 -1 16 -1 3567.0 1584.0 1144.0 < -14 0 16 -1 2524.0 2551.0 1362.0 < -12 0 16 -1 566.0 586.0 530.0 < -12 0 16 0 8781.0 9061.0 3042.0 < -10 0 16 -1 1092.0 1457.0 777.0 < -10 0 16 0 16903.0 14845.0 3967.0 o -8 0 16 -1 987.0 988.0 620.0 < -8 0 16 0 60.0 1116.0 1486.0 < -6 0 16 -1 9.0 1223.0 1045.0 < -6 0 16 0 26749.0 28676.0 7886.0 o -4 0 16 -1 1958.0 1277.0 766.0 < -4 0 16 0 23530.0 16687.0 5767.0 < -2 0 16 -1 58.0 -296.0 1261.0 < -13 1 16 -1 208.0 450.0 549.0 < -13 1 16 0 3215.0 5030.0 2180.0 < -11 1 16 -1 226.0 247.0 490.0 < -11 1 16 0 1868.0 1656.0 839.0 < -9 1 16 -1 319.0 328.0 638.0 < -9 1 16 0 204697.0 198214.0 11793.0 o -7 1 16 -1 26758.0 23795.0 4783.0 o -7 1 16 0 44373.0 43862.0 6774.0 o -5 1 16 -1 173.0 1090.0 2279.0 < -5 1 16 0 42133.0 31428.0 8148.0 o -3 1 16 -1 13509.0 14613.0 3716.0 o -3 1 16 0 28122.0 21292.0 4425.0 o -14 2 16 -1 1281.0 1628.0 1729.0 < -12 2 16 -1 4328.0 2420.0 1445.0 < -10 2 16 -1 196.0 -174.0 685.0 < -10 2 16 0 836.0 779.0 913.0 < -8 2 16 -1 88.0 447.0 661.0 < -8 2 16 0 8752.0 10922.0 3267.0 o -6 2 16 -1 410.0 -288.0 1133.0 < -6 2 16 0 6800.0 7249.0 2560.0 < -4 2 16 -1 301.0 122.0 1058.0 < -4 2 16 0 5955.0 3132.0 1720.0 < -2 2 16 -1 62.0 -541.0 250.0 < -11 3 16 -1 393.0 -86.0 401.0 < -9 3 16 -1 908.0 938.0 965.0 < -7 3 16 -1 2340.0 4534.0 2066.0 < -7 3 16 0 1734.0 3457.0 2743.0 < -5 3 16 -1 4116.0 3989.0 3026.0 < -5 3 16 0 6766.0 4588.0 3396.0 < -3 3 16 -1 233.0 333.0 754.0 < -8 4 16 -1 101.0 2620.0 2657.0 < -6 4 16 -1 82.0 580.0 1141.0 < -9 -1 17 -1 321.0 1399.0 1588.0 < -7 -1 17 -1 4857.0 3661.0 2566.0 < -12 0 17 -1 88.0 382.0 979.0 < -10 0 17 -1 33.0 672.0 999.0 < -8 0 17 -1 95.0 847.0 1725.0 < -4 0 17 -1 43.0 2698.0 2516.0 < -11 1 17 -1 809.0 -131.0 2427.0 < -9 1 17 -1 3562.0 3551.0 1627.0 < -10 2 17 -1 180.0 -655.0 2021.0 < -8 2 17 -1 65.0 -324.0 1271.0 < -6 2 17 -1 34.0 -715.0 1537.0 < #===END #======================================================================= data_III #======================================================================= # 5. CHEMICAL DATA _chemical_formula_sum 'Au1.001 Cd1.768' _chemical_formula_weight 395.9 #======================================================================= # 6. CRYSTAL DATA _space_group_crystal_system monoclinic _space_group_name_H-M_alt 'C 1 2/m 1' _space_group_name_Hall '-C 2y' _space_group_IT_number 12 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,y,-z 3 -x,-y,-z 4 x,-y,z 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z _cell_length_a 14.735(3) _cell_length_b 8.2485(15) _cell_length_c 12.714(3) _cell_angle_alpha 90 _cell_angle_beta 115.11(2) _cell_angle_gamma 90 _cell_volume 1399.2(6) _cell_formula_units_Z 26 _cell_measurement_reflns_used 1171 _cell_measurement_theta_min 2.9 _cell_measurement_theta_max 28.7 _cell_measurement_temperature 293 _exptl_crystal_density_diffrn 12.2118 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 4263 _exptl_absorpt_coefficient_mu 84.908 _exptl_crystal_type_of_structure cryst _exptl_crystal_description ? _exptl_crystal_size_max 0.03 _exptl_crystal_size_mid 0.02 _exptl_crystal_size_min 0.02 _exptl_crystal_size_rad ? _exptl_crystal_colour 'silvery with metallic luster' _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_process_details ;CrysAlisPro, Agilent Technologies, Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) (compiled Jan 23 2012,18:06:46) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_absorpt_correction_T_min 0.238 _exptl_absorpt_correction_T_max 1 #======================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ? _diffrn_ambient_temperature 293 _diffrn_source_power ? _diffrn_source_voltage ? _diffrn_source_current ? _diffrn_radiation_type ? _diffrn_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_monochromator 'graphite' _diffrn_measurement_device 'four-cycle diffractometer' _diffrn_measurement_device_type 'Xcalibur, Eos' _diffrn_detector ? _diffrn_detector_area_resol_mean 16.1367 _diffrn_measurement_method '\w scans' _diffrn_measurement_specimen_support ? _diffrn_reflns_number 6124 _diffrn_reflns_theta_min 2.9 _diffrn_reflns_theta_max 28.73 _diffrn_reflns_theta_full 27.46 _diffrn_measured_fraction_theta_max 0.9 _diffrn_measured_fraction_theta_full 0.98 _diffrn_reflns_av_R_equivalents 0.067 _diffrn_reflns_av_unetI/netI 0.0556 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_reduction_process ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_radiation_probe x-ray #======================================================================= # 8. REFINEMENT DATA _reflns_number_total 1757 _reflns_number_gt 913 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0467 _refine_ls_wR_factor_gt 0.0957 _refine_ls_R_factor_all 0.0991 _refine_ls_wR_factor_all 0.1187 _refine_ls_goodness_of_fit_all 1.31 _refine_ls_goodness_of_fit_gt 1.50 _refine_ls_restrained_S_gt ? _refine_ls_restrained_S_all ? _refine_ls_number_reflns 1757 _refine_ls_number_parameters 102 _refine_ls_number_restraints 0 _refine_ls_number_constraints 34 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(I)+0.0004I^2^)' _refine_ls_hydrogen_treatment ? _refine_ls_shift/su_max 0.0303 _refine_ls_shift/su_mean 0.0073 _refine_diff_density_max 4.08 _refine_diff_density_min -5.99 _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 94(5) _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_abs_structure_Rogers ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Au -2.0133 8.8022 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Cd -0.8075 1.2024 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) (compiled Jan 23 2012,18:06:46) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) (compiled Jan 23 2012,18:06:46) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) (compiled Jan 23 2012,18:06:46) ; _computing_structure_solution ? _computing_structure_refinement ? _computing_molecular_graphics ? _computing_publication_material ? #======================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_disorder_assembly _atom_site_disorder_group Au1 Au 0 0 0 Uani 0.0109(7) 2 1 d . . . Au2 Au 0.13698(10) 0.5 0.92259(12) Uani 0.0167(6) 4 1 d . . . Au3 Au 0.95494(9) 0.5 0.68854(11) Uani 0.0127(5) 4 1 d . . . Au4 Au 0.09218(10) 0 0.61709(12) Uani 0.0156(6) 4 1 d . . . Au1a Au 0.82370(17) 0 0.77416(17) Uani 0.0221(10) 4 0.319(13) d . . . Cd1b Cd 0.82370(17) 0 0.77416(17) Uani 0.0221(10) 4 0.681(13) d . . . Au2a Au 0.82705(12) 0.1788(2) 0.97888(15) Uani 0.0183(8) 8 0.109(9) d . . . Cd2b Cd 0.82705(12) 0.1788(2) 0.97888(15) Uani 0.0183(8) 8 0.891(9) d . . . Au3a Au 0.77255(8) 0.69113(15) 0.65368(9) Uani 0.0156(5) 8 0.766(9) d . . . Cd3b Cd 0.77255(8) 0.69113(15) 0.65368(9) Uani 0.0156(5) 8 0.234(9) d . . . Au4a Au 0 0.5 0.5 Uani 0.0308(14) 2 0.622(19) d . . . Cd4b Cd 0 0.5 0.5 Uani 0.0308(14) 2 0.378(19) d . . . Au5a Au 0.03720(15) 0 0.79803(15) Uani 0.0325(10) 4 0.626(15) d . . . Cd5b Cd 0.03720(15) 0 0.79803(15) Uani 0.0325(10) 4 0.374(15) d . . . Cd3 Cd 0.63017(13) 0.8107(3) 0.73207(16) Uani 0.0192(8) 8 1 d . . . Cd4 Cd 0.91544(13) 0.1904(3) 0.57093(17) Uani 0.0233(8) 8 1 d . . . Cd5 Cd 0.2418(2) 0.5 0.1600(2) Uani 0.0232(12) 4 1 d . . . Cd6 Cd 0.95968(14) 0.6944(3) 0.86792(18) Uani 0.0301(9) 8 1 d . . . Cd7 Cd 0.7141(2) 0 0.5319(2) Uani 0.0214(11) 4 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Au1 Au 0.0111(9) 0.0146(13) 0.0090(9) 0 0.0062(7) 0 Au2 Au 0.0201(8) 0.0134(10) 0.0123(7) 0 0.0027(6) 0 Au3 Au 0.0149(7) 0.0140(9) 0.0114(7) 0 0.0078(5) 0 Au4 Au 0.0145(7) 0.0167(10) 0.0162(7) 0 0.0072(6) 0 Au1a Au 0.0327(15) 0.0147(16) 0.0112(11) 0 0.0020(9) 0 Cd1b Cd 0.0327(15) 0.0147(16) 0.0112(11) 0 0.0020(9) 0 Au2a Au 0.0174(11) 0.0136(13) 0.0270(11) 0.0006(8) 0.0122(8) -0.0029(9) Cd2b Cd 0.0174(11) 0.0136(13) 0.0270(11) 0.0006(8) 0.0122(8) -0.0029(9) Au3a Au 0.0172(6) 0.0165(8) 0.0167(6) -0.0004(6) 0.0108(5) -0.0007(5) Cd3b Cd 0.0172(6) 0.0165(8) 0.0167(6) -0.0004(6) 0.0108(5) -0.0007(5) Au4a Au 0.0253(17) 0.059(3) 0.0153(14) 0 0.0158(12) 0 Cd4b Cd 0.0253(17) 0.059(3) 0.0153(14) 0 0.0158(12) 0 Au5a Au 0.0433(14) 0.0467(19) 0.0168(11) 0 0.0215(10) 0 Cd5b Cd 0.0433(14) 0.0467(19) 0.0168(11) 0 0.0215(10) 0 Cd3 Cd 0.0187(10) 0.0142(14) 0.0258(11) 0.0018(9) 0.0107(8) -0.0053(9) Cd4 Cd 0.0169(10) 0.0187(14) 0.0299(11) 0.0045(10) 0.0055(8) -0.0121(10) Cd5 Cd 0.0307(16) 0.025(2) 0.0098(13) 0 0.0041(11) 0 Cd6 Cd 0.0224(11) 0.0316(16) 0.0330(12) 0.0018(11) 0.0087(9) -0.0209(11) Cd7 Cd 0.0294(16) 0.020(2) 0.0098(13) 0 0.0035(11) 0 #======================================================================= # 11. STRUCTURE-FACTOR LIST loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_include_status 4 0 0 50275.0 51287.0 2075.0 o 6 0 0 12651.0 9768.0 1368.0 o 8 0 0 13269.0 9942.0 1754.0 o 10 0 0 51564.0 60525.0 5957.0 o 12 0 0 186.0 -1498.0 1675.0 < 14 0 0 2081.0 2035.0 1903.0 < 16 0 0 25005.0 27922.0 5444.0 o 18 0 0 1970.0 1548.0 5445.0 < 1 1 0 1425.0 1890.0 574.0 o 3 1 0 4894.0 5281.0 590.0 o 5 1 0 39012.0 33380.0 1828.0 o 7 1 0 3287.0 2927.0 769.0 o 9 1 0 45763.0 44270.0 2767.0 o 11 1 0 864937.0 762702.0 15770.0 o 13 1 0 3269.0 3475.0 1228.0 < 15 1 0 27376.0 27855.0 4125.0 o 17 1 0 2354.0 2103.0 2382.0 < 0 2 0 285443.0 304669.0 4986.0 o 2 2 0 241814.0 248337.0 4254.0 o 4 2 0 45298.0 42900.0 2448.0 o 6 2 0 64056.0 68804.0 3776.0 o 8 2 0 11229.0 12913.0 1750.0 o 10 2 0 5115.0 5712.0 1677.0 o 12 2 0 373.0 2764.0 1884.0 < 14 2 0 31.0 1142.0 1932.0 < 16 2 0 5360.0 7163.0 3923.0 < 1 3 0 30415.0 29387.0 2132.0 o 3 3 0 51531.0 48318.0 3248.0 o 5 3 0 7948.0 6438.0 1461.0 o 7 3 0 9185.0 8439.0 2225.0 o 9 3 0 167560.0 160844.0 8005.0 o 11 3 0 34741.0 42229.0 4865.0 o 13 3 0 1723.0 3585.0 2278.0 < 15 3 0 21628.0 25566.0 5079.0 o 17 3 0 3023.0 1637.0 3779.0 < 0 4 0 2352240.0 2452080.0 32643.0 o 2 4 0 92981.0 86037.0 5344.0 o 4 4 0 42641.0 36186.0 4647.0 o 6 4 0 441.0 292.0 1302.0 < 8 4 0 15776.0 18428.0 3085.0 o 10 4 0 4614.0 8019.0 2526.0 o 12 4 0 2520.0 4392.0 2656.0 < 14 4 0 308.0 931.0 3024.0 < 16 4 0 1212.0 -1802.0 2455.0 < 1 5 0 5331.0 4668.0 1361.0 o 3 5 0 3772.0 4018.0 1592.0 < 5 5 0 68663.0 52857.0 4594.0 o 7 5 0 612.0 -9.0 2178.0 < 9 5 0 109966.0 92762.0 10118.0 o 11 5 0 1304390.0 1304650.0 45610.0 o 13 5 0 9555.0 6689.0 4743.0 < 0 6 0 3393880.0 3501840.0 47797.0 o 2 6 0 552.0 3313.0 1328.0 < 4 6 0 700.0 1559.0 1936.0 < 6 6 0 518.0 -1043.0 1296.0 < 8 6 0 2675.0 4358.0 2733.0 < 10 6 0 10011.0 12595.0 4431.0 < 12 6 0 1196.0 4802.0 3716.0 < 1 7 0 12088.0 14843.0 2585.0 o 3 7 0 124.0 1804.0 2870.0 < 5 7 0 7618.0 5851.0 3304.0 < 7 7 0 1647.0 1257.0 2751.0 < 9 7 0 20454.0 19076.0 5068.0 o 11 7 0 40316.0 34293.0 7572.0 o 0 8 0 3490.0 -5004.0 8837.0 < 2 8 0 88373.0 83274.0 11200.0 o 4 8 0 4129.0 2756.0 2927.0 < 6 8 0 17591.0 10850.0 3452.0 o 8 8 0 647.0 281.0 1866.0 < 10 8 0 1538.0 -360.0 1707.0 < 1 9 0 1264.0 1766.0 7154.0 < 3 9 0 12737.0 12126.0 5238.0 < 5 9 0 3718.0 9492.0 3775.0 < 7 9 0 1145.0 -2067.0 5245.0 < 9 9 0 21121.0 6418.0 5044.0 < 0 10 0 983265.0 184294.0 41451.0 o 2 10 0 263.0 -1977.0 6306.0 < 4 10 0 899.0 -11692.0 6252.0 < 6 10 0 9655.0 14055.0 6287.0 < -18 0 1 741.0 8414.0 5737.0 < -16 0 1 15705.0 14469.0 3752.0 o -14 0 1 634.0 1969.0 1708.0 < -12 0 1 64126.0 56313.0 5615.0 o -10 0 1 244546.0 227563.0 10228.0 o -8 0 1 9807.0 9199.0 1368.0 o -6 0 1 4160210.0 3846400.0 27354.0 o -4 0 1 79997.0 74652.0 2246.0 o 2 0 1 6259.0 7175.0 823.0 o 4 0 1 726.0 342.0 571.0 < 6 0 1 212.0 1551.0 960.0 < 8 0 1 11085.0 11295.0 2364.0 o 10 0 1 132916.0 123450.0 8427.0 o 12 0 1 11053.0 8318.0 3360.0 < 14 0 1 150245.0 163899.0 11958.0 o 16 0 1 390749.0 374176.0 20035.0 o -17 1 1 273315.0 283646.0 15208.0 o -15 1 1 6525.0 13650.0 3203.0 o -13 1 1 1532.0 -1064.0 1229.0 < -11 1 1 64.0 -1608.0 1152.0 < -9 1 1 15810.0 13154.0 1582.0 o -7 1 1 1012.0 1502.0 739.0 < -5 1 1 23638.0 21412.0 1405.0 o -3 1 1 6434.0 7513.0 697.0 o -1 1 1 888.0 1245.0 646.0 < 1 1 1 25852.0 26339.0 1342.0 o 3 1 1 166975.0 162491.0 3777.0 o 5 1 1 3261790.0 2821720.0 23869.0 o 7 1 1 8316.0 7365.0 1247.0 o 9 1 1 45783.0 39038.0 3156.0 o 11 1 1 6579.0 4600.0 1258.0 o 13 1 1 8864.0 6245.0 1631.0 o 15 1 1 1310.0 202.0 1720.0 < 17 1 1 225.0 5834.0 3961.0 < -18 2 1 169.0 -599.0 1851.0 < -16 2 1 5389.0 17695.0 3764.0 o -14 2 1 1019.0 78.0 1720.0 < -12 2 1 8912.0 10218.0 2388.0 o -10 2 1 64925.0 58123.0 4552.0 o -8 2 1 616813.0 557730.0 13919.0 o -6 2 1 202352.0 196868.0 5509.0 o -4 2 1 104510.0 100131.0 3222.0 o -2 2 1 121496.0 117191.0 2885.0 o 0 2 1 3752.0 4908.0 618.0 o 2 2 1 2021.0 3105.0 687.0 o 4 2 1 41867.0 38445.0 2228.0 o 6 2 1 4878.0 3452.0 942.0 o 8 2 1 11092.0 8423.0 1391.0 o 10 2 1 2111.0 3495.0 1597.0 < 12 2 1 688.0 4678.0 1846.0 < 14 2 1 312217.0 312879.0 15275.0 o 16 2 1 29863.0 27145.0 5720.0 o -17 3 1 25801.0 29471.0 8300.0 o -15 3 1 78307.0 95529.0 8794.0 o -13 3 1 27738.0 32057.0 5863.0 o -11 3 1 6647.0 7918.0 1676.0 o -9 3 1 650.0 1636.0 1307.0 < -7 3 1 427.0 900.0 1022.0 < -5 3 1 90.0 1683.0 853.0 < -3 3 1 33006.0 37972.0 2339.0 o -1 3 1 104259.0 103866.0 4035.0 o 1 3 1 54878.0 53647.0 1895.0 o 3 3 1 2777680.0 2764300.0 22865.0 o 5 3 1 75651.0 82772.0 4911.0 o 7 3 1 45715.0 37554.0 2959.0 o 9 3 1 2370.0 4470.0 1714.0 < 11 3 1 15405.0 12429.0 2779.0 o 13 3 1 1028.0 7007.0 2838.0 < 15 3 1 5013.0 7549.0 3510.0 < -16 4 1 677.0 -1955.0 1962.0 < -14 4 1 103.0 1471.0 2118.0 < -12 4 1 13117.0 13016.0 4548.0 < -10 4 1 63905.0 63605.0 6957.0 o -8 4 1 194161.0 198494.0 7799.0 o -6 4 1 291001.0 261354.0 7252.0 o -4 4 1 30301.0 30387.0 2469.0 o -2 4 1 4246.0 3825.0 1148.0 o 0 4 1 6146.0 8069.0 1018.0 o 2 4 1 4558.0 3807.0 920.0 o 4 4 1 6040.0 5695.0 1246.0 o 6 4 1 3701.0 3597.0 2198.0 < 8 4 1 16659.0 13552.0 2818.0 o 10 4 1 16328.0 21396.0 3534.0 o 12 4 1 58.0 -205.0 2822.0 < 14 4 1 24143.0 25129.0 7088.0 o -15 5 1 432.0 -3342.0 4326.0 < -13 5 1 169.0 -392.0 3107.0 < -11 5 1 4283.0 4144.0 2420.0 < -9 5 1 5192.0 8511.0 2868.0 < -7 5 1 2442.0 3429.0 1445.0 < -5 5 1 40166.0 41970.0 4852.0 o -3 5 1 6627.0 11733.0 3632.0 o -1 5 1 47278.0 55916.0 5403.0 o 1 5 1 1816.0 1584.0 819.0 < 3 5 1 24613.0 21839.0 2593.0 o 5 5 1 2947350.0 2925850.0 53851.0 o 7 5 1 16600.0 14852.0 3252.0 o 9 5 1 58813.0 51235.0 7739.0 o 11 5 1 4.0 6049.0 3560.0 < 13 5 1 14292.0 12670.0 4667.0 < -14 6 1 116.0 -2947.0 4812.0 < -12 6 1 2545.0 3929.0 3375.0 < -10 6 1 84999.0 79561.0 9766.0 o -8 6 1 4265.0 6461.0 3065.0 < -6 6 1 1036880.0 965516.0 26204.0 o -4 6 1 36766.0 48461.0 7644.0 o -2 6 1 6026.0 6612.0 2875.0 < 0 6 1 1475.0 5521.0 2362.0 < 2 6 1 52.0 253.0 1357.0 < 4 6 1 6.0 -144.0 1433.0 < 6 6 1 3416.0 6062.0 3387.0 < 8 6 1 3566.0 1251.0 1453.0 < 10 6 1 25204.0 25024.0 6157.0 o 12 6 1 9751.0 12688.0 5972.0 < -13 7 1 6648.0 26381.0 13040.0 < -11 7 1 7920.0 7016.0 2037.0 o -9 7 1 9491.0 9251.0 3435.0 < -7 7 1 209.0 317.0 2311.0 < -5 7 1 1673.0 904.0 2215.0 < -3 7 1 5.0 736.0 1526.0 < -1 7 1 33194.0 35324.0 5686.0 o 1 7 1 6279.0 4512.0 2726.0 < 3 7 1 426059.0 454002.0 17747.0 o 5 7 1 214191.0 209784.0 12161.0 o 7 7 1 9235.0 9264.0 3647.0 < 9 7 1 3615.0 3044.0 2353.0 < 11 7 1 12907.0 7784.0 4355.0 < -12 8 1 6847.0 24236.0 11696.0 < -10 8 1 7024.0 2468.0 2838.0 < -8 8 1 355887.0 376457.0 22831.0 o -6 8 1 82883.0 92005.0 10157.0 o -4 8 1 3023.0 -1504.0 2424.0 < -2 8 1 14617.0 6679.0 4988.0 < 0 8 1 5718.0 12802.0 12382.0 < 2 8 1 852.0 4083.0 2522.0 < 4 8 1 6587.0 7376.0 4694.0 < 6 8 1 108.0 -2056.0 3714.0 < 8 8 1 1074.0 1309.0 2344.0 < 10 8 1 2255.0 1865.0 6399.0 < -11 9 1 428.0 -4855.0 5957.0 < -9 9 1 923.0 -1561.0 3084.0 < -7 9 1 2412.0 7646.0 3964.0 < -5 9 1 7714.0 7205.0 3611.0 < -3 9 1 9534.0 8893.0 4846.0 < -1 9 1 1898.0 -2272.0 7328.0 < 1 9 1 155.0 14317.0 9544.0 < 3 9 1 249044.0 44088.0 16752.0 < 5 9 1 147272.0 166853.0 14979.0 o 7 9 1 3843.0 9591.0 5168.0 < 9 9 1 12511.0 6460.0 4282.0 < -6 10 1 423820.0 408537.0 31040.0 o -4 10 1 4346.0 9020.0 5083.0 < -2 10 1 1282.0 4924.0 6843.0 < 0 10 1 5957.0 8071.0 7531.0 < 2 10 1 4036.0 6033.0 9247.0 < 4 10 1 138.0 4497.0 4672.0 < 6 10 1 3524.0 1391.0 8335.0 < -18 0 2 3745.0 97.0 3659.0 < -16 0 2 2493.0 4027.0 3306.0 < -14 0 2 32822.0 30990.0 4463.0 o -12 0 2 1116270.0 1044470.0 23856.0 o -10 0 2 39529.0 32288.0 3252.0 o -8 0 2 16822.0 16426.0 2234.0 o -6 0 2 24917.0 21407.0 1626.0 o -4 0 2 1424.0 1243.0 478.0 < -2 0 2 5428.0 4931.0 762.0 o 0 0 2 2069.0 1558.0 660.0 < 2 0 2 15561.0 14939.0 1014.0 o 4 0 2 27799.0 25680.0 2493.0 o 6 0 2 143114.0 120266.0 6378.0 o 8 0 2 38647.0 39421.0 4296.0 o 10 0 2 523644.0 478493.0 16970.0 o 12 0 2 8130.0 3354.0 1479.0 < 14 0 2 65203.0 70837.0 8247.0 o 16 0 2 1360.0 2877.0 3154.0 < -17 1 2 460.0 1845.0 2059.0 < -15 1 2 20.0 1053.0 1145.0 < -13 1 2 265.0 1934.0 1508.0 < -11 1 2 248.0 1552.0 1381.0 < -9 1 2 7702.0 6121.0 1241.0 o -7 1 2 33933.0 35896.0 2688.0 o -5 1 2 217616.0 218358.0 5267.0 o -3 1 2 189333.0 181880.0 3176.0 o -1 1 2 138524.0 152710.0 3542.0 o 1 1 2 59309.0 65352.0 1860.0 o 3 1 2 16970.0 19766.0 1194.0 o 5 1 2 3640.0 2962.0 785.0 o 7 1 2 514.0 1048.0 890.0 < 9 1 2 1478.0 1588.0 1040.0 < 11 1 2 1027.0 3075.0 1285.0 < 13 1 2 5113.0 7974.0 2137.0 o 15 1 2 11880.0 17590.0 3867.0 o -18 2 2 13662.0 15939.0 7149.0 < -16 2 2 27769.0 33593.0 5307.0 o -14 2 2 1100510.0 1103970.0 23028.0 o -12 2 2 35191.0 32614.0 3842.0 o -10 2 2 8606.0 9638.0 1895.0 o -8 2 2 77582.0 80671.0 4362.0 o -6 2 2 913.0 2352.0 838.0 < -4 2 2 73811.0 76763.0 3762.0 o -2 2 2 15213.0 15144.0 1039.0 o 0 2 2 1268.0 2123.0 580.0 o 2 2 2 10047.0 12134.0 1425.0 o 4 2 2 74131.0 63253.0 2819.0 o 6 2 2 2662.0 2612.0 864.0 o 8 2 2 2551840.0 2362780.0 24271.0 o 10 2 2 147519.0 138142.0 7266.0 o 12 2 2 17081.0 18974.0 2895.0 o 14 2 2 885.0 -2217.0 2069.0 < 16 2 2 8780.0 11995.0 7930.0 < -17 3 2 224.0 688.0 2041.0 < -15 3 2 1476.0 3248.0 2326.0 < -13 3 2 4532.0 5766.0 2142.0 < -11 3 2 5501.0 7543.0 2119.0 o -9 3 2 11545.0 10496.0 1648.0 o -7 3 2 2133.0 2190.0 802.0 < -5 3 2 117836.0 96127.0 6253.0 o -3 3 2 4888490.0 5263330.0 39103.0 o -1 3 2 444334.0 431553.0 6549.0 o 1 3 2 291569.0 295270.0 7591.0 o 3 3 2 134458.0 129981.0 5341.0 o 5 3 2 358.0 509.0 762.0 < 7 3 2 45394.0 35045.0 2722.0 o 9 3 2 9809.0 12362.0 2115.0 o 11 3 2 423.0 -3299.0 1411.0 < 13 3 2 5404.0 4626.0 1749.0 < 15 3 2 1204.0 3201.0 2591.0 < -16 4 2 7201.0 6834.0 3462.0 < -14 4 2 399354.0 478843.0 23838.0 o -12 4 2 98079.0 99845.0 7357.0 o -10 4 2 16393.0 16605.0 3030.0 o -8 4 2 702.0 79.0 772.0 < -6 4 2 60.0 -133.0 845.0 < -4 4 2 5119.0 6268.0 1438.0 o -2 4 2 2250.0 3360.0 1864.0 < 0 4 2 16812.0 17403.0 1994.0 o 2 4 2 2388.0 2327.0 1108.0 < 4 4 2 378.0 390.0 848.0 < 6 4 2 6508.0 4983.0 1948.0 < 8 4 2 514221.0 555803.0 15899.0 o 10 4 2 202599.0 202672.0 12614.0 o 12 4 2 6493.0 9039.0 4481.0 < 14 4 2 17716.0 22476.0 6967.0 o -15 5 2 286.0 230.0 2682.0 < -13 5 2 1507.0 4354.0 3285.0 < -11 5 2 1658.0 5396.0 2774.0 < -9 5 2 866.0 1605.0 1674.0 < -7 5 2 60976.0 55328.0 3685.0 o -5 5 2 91787.0 89993.0 5064.0 o -3 5 2 45565.0 47459.0 4755.0 o -1 5 2 466600.0 556230.0 15490.0 o 1 5 2 5427.0 3435.0 996.0 o 3 5 2 11708.0 14578.0 3281.0 o 5 5 2 632.0 3329.0 2290.0 < 7 5 2 12311.0 5302.0 2597.0 < 9 5 2 721.0 2885.0 2054.0 < 11 5 2 32.0 3195.0 4021.0 < 13 5 2 14578.0 13316.0 5476.0 < -14 6 2 45862.0 60860.0 12043.0 o -12 6 2 307601.0 366014.0 19616.0 o -10 6 2 3489.0 5477.0 2152.0 < -8 6 2 830.0 -416.0 2255.0 < -6 6 2 10481.0 10397.0 3205.0 o -4 6 2 8458.0 5515.0 2649.0 < -2 6 2 5433.0 8100.0 2207.0 o 0 6 2 1351.0 2252.0 1130.0 < 2 6 2 1125.0 7869.0 3697.0 < 4 6 2 1623.0 2924.0 2460.0 < 6 6 2 63132.0 48904.0 5370.0 o 8 6 2 17464.0 11899.0 3464.0 o 10 6 2 208760.0 220629.0 18517.0 o 12 6 2 1181.0 3407.0 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