New structural insights into Fe2P2O7 - unravelling an unresolved dispute and three reversible phase transitions
Authors:Stoger, Berthold; Weil, Matthias; Glaum, Robert; Fejfarova, Karla; Petricek, Vaclav; Dusek, Michal; Libowitzky, Eugen; Fuglein, Ekkehard
Journal:IUCrJ 12 670-682 (2025)
DOI:https://doi.org/10.1107/S2052252525007547
B-IncStrDB ID: T4fHuXDFsyG Entry date: 2025-12-31 Last revision: 2025-12-31
alpha1_standardsetting
Chemical data
Structural Formula Sum: Fe2 O7 P2 [ Help ]
Formula weight: 285.6 Da [ Help ]
Absolute configuration: . [ Help ]
Crystallographic data and experimental details
Crystal system: triclinic [ Help ]
Space group name (H-M): P -1 [ Help ]
Space group name (Hall): -P 1 [ Help ]
Space group nb.: 2 [ Help ]
Symmetry operations of the space group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x,y,z |
| 2 | -x,-y,-z |
a: 5.58850(16) Å [ Help ]
b: 6.3545(3) Å [ Help ]
c: 7.3692(16) Å [ Help ]
α: 81.400(10) ° [ Help ]
β: 86.007(9) ° [ Help ]
γ: 72.204(3) ° [ Help ]
Volume: 246.29(6) Å3 [ Help ]
Z: 2 [ Help ]
Cell determination reflection Nb.: 25284 [ Help ]
θ(min) for cell determination: 2.80 ° [ Help ]
θ(max) for cell determination: 41.22 ° [ Help ]
Cell measurement temperature: 100 K [ Help ]
μ: 6.519 mm-1 [ Help ]
Absorption correction type: multi-scan [ Help ]
Absorption correction remarks: STOE LANA, absorption correction by scaling of reflection intensities. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different absorption corrections on the model structure of tetrakis(μ2-acetato)- diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140. Afterwards a spherical absorption correction was performed within STOE LANA. [ Help ]
Minimum transmission factor: 0.4543 [ Help ]
Maximum transmission factor: 0.5419 [ Help ]
Refinement details
Total nb. of reflections: 3198 [ Help ]
Nb. of observed reflections: 2830 [ Help ]
Intense reflections threshold: I>2σ(I) [ Help ]
Refinement based on: Fsqd [ Help ]
R(obs): 0.0168 [ Help ]
wR(obs): 0.0405 [ Help ]
R(all): 0.0202 [ Help ]
wR(all): 0.0408 [ Help ]
S(all): 1.2769 [ Help ]
S(obs): 1.3507 [ Help ]
Nb. of reflections: 3198 [ Help ]
Nb. of parameters: 101 [ Help ]
Number of restraints: 0 [ Help ]
Number of constraints: 0 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: calc w=1/[σ2(Fo2)+(0.02P)2+0.0000P] where P=(Fo2+2Fc2)/3 [ Help ]
Δ/σ(max): 0.0022 [ Help ]
Δ/σ(mean): 0.0002 [ Help ]
Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]
Extinction coefficient: 130(30) [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom site label | Atom symbol | x | y | z | ADP type | Uiso/equiv | Symmetry multiplicity | Occupancy | Coords from (d)iffraction or (c)alculated | Coords restraints or constraints | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Fe1a | Fe | 0.23189(2) | 0.84797(2) | 0.306934(17) | Uani | 0.00402(3) | 2 | 1 | d | . | . | . |
| Fe1b | Fe | -0.17832(2) | 0.65341(2) | 0.158440(17) | Uani | 0.00363(3) | 2 | 1 | d | . | . | . |
| P1a | P | 0.30718(4) | 0.31844(4) | 0.40545(3) | Uani | 0.00323(5) | 2 | 1 | d | . | . | . |
| P1b | P | 0.72307(4) | 0.19797(4) | 0.10898(3) | Uani | 0.00310(5) | 2 | 1 | d | . | . | . |
| O1a | O | 0.14313(12) | 0.55312(10) | 0.33618(9) | Uani | 0.00479(15) | 2 | 1 | d | . | . | . |
| O1b | O | 0.87765(12) | -0.04010(10) | 0.17448(9) | Uani | 0.00465(15) | 2 | 1 | d | . | . | . |
| O2a | O | 0.40161(12) | 0.30369(11) | 0.59740(8) | Uani | 0.00484(15) | 2 | 1 | d | . | . | . |
| O2b | O | 0.55895(12) | 0.21262(10) | -0.05143(9) | Uani | 0.00520(15) | 2 | 1 | d | . | . | . |
| O3a | O | 0.18749(13) | 0.14056(11) | 0.38785(9) | Uani | 0.00687(16) | 2 | 1 | d | . | . | . |
| O3b | O | 0.88492(12) | 0.35431(10) | 0.06697(9) | Uani | 0.00496(15) | 2 | 1 | d | . | . | . |
| O4 | O | 0.55648(13) | 0.28457(11) | 0.28032(9) | Uani | 0.00705(16) | 2 | 1 | d | . | . | . |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| Fe1a | Fe | 0.00420(5) | 0.00321(5) | 0.00499(5) | -0.00137(4) | -0.00098(4) | -0.00062(3) |
| Fe1b | Fe | 0.00371(5) | 0.00343(5) | 0.00411(5) | -0.00135(4) | -0.00003(3) | -0.00100(3) |
| P1a | P | 0.00351(8) | 0.00311(8) | 0.00302(8) | -0.00092(6) | -0.00028(6) | -0.00027(6) |
| P1b | P | 0.00315(8) | 0.00287(8) | 0.00326(8) | -0.00102(6) | 0.00005(6) | -0.00016(6) |
| O1a | O | 0.0047(2) | 0.0034(2) | 0.0059(2) | -0.00088(18) | -0.00104(18) | 0.00041(18) |
| O1b | O | 0.0047(2) | 0.0031(2) | 0.0058(2) | -0.00081(18) | -0.00105(18) | 0.00028(18) |
| O2a | O | 0.0046(2) | 0.0065(2) | 0.0035(2) | -0.00166(18) | -0.00069(18) | -0.00062(18) |
| O2b | O | 0.0047(2) | 0.0063(2) | 0.0047(2) | -0.00178(19) | -0.00115(18) | -0.00053(18) |
| O3a | O | 0.0082(3) | 0.0046(2) | 0.0088(3) | -0.0029(2) | -0.0020(2) | -0.0010(2) |
| O3b | O | 0.0056(2) | 0.0045(2) | 0.0058(2) | -0.00307(18) | 0.00054(18) | -0.00078(18) |
| O4 | O | 0.0058(2) | 0.0090(3) | 0.0059(2) | -0.0015(2) | 0.00244(19) | -0.0024(2) |
alpha1
Chemical data
Structural Formula Sum: Fe2 O7 P2 [ Help ]
Formula weight: 285.6 Da [ Help ]
Absolute configuration: . [ Help ]
Crystallographic data and experimental details
Crystal system: triclinic [ Help ]
Space group name (H-M): X-1 [ Help ]
Space group name (Hall): -X 1 [ Help ]
Space group nb.: 2 [ Help ]
Symmetry operations of the space group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x,y,z |
| 2 | -x,-y,-z |
| 3 | x+3/4,y+1/4,z |
| 4 | -x+3/4,-y+1/4,-z |
| 5 | x+1/2,y+1/2,z |
| 6 | -x+1/2,-y+1/2,-z |
| 7 | x+1/4,y+3/4,z |
| 8 | -x+1/4,-y+3/4,-z |
a: 13.3690(5) Å [ Help ]
b: 16.9853(4) Å [ Help ]
c: 6.3545(3) Å [ Help ]
α: 50.200(3) ° [ Help ]
β: 72.409(4) ° [ Help ]
γ: 94.100(4) ° [ Help ]
Volume: 985.17(11) Å3 [ Help ]
Z: 8 [ Help ]
Cell determination reflection Nb.: 25284 [ Help ]
θ(min) for cell determination: 2.80 ° [ Help ]
θ(max) for cell determination: 41.22 ° [ Help ]
Cell measurement temperature: 100 K [ Help ]
μ: 6.519 mm-1 [ Help ]
Absorption correction type: multi-scan [ Help ]
Absorption correction remarks: STOE LANA, absorption correction by scaling of reflection intensities. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different absorption corrections on the model structure of tetrakis(μ2-acetato)- diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140. Afterwards a spherical absorption correction was performed within STOE LANA. [ Help ]
Minimum transmission factor: 0.4543 [ Help ]
Maximum transmission factor: 0.5419 [ Help ]
Refinement details
Total nb. of reflections: 3198 [ Help ]
Nb. of observed reflections: 2830 [ Help ]
Intense reflections threshold: I>2σ(I) [ Help ]
Refinement based on: Fsqd [ Help ]
R(obs): 0.0168 [ Help ]
wR(obs): 0.0405 [ Help ]
R(all): 0.0202 [ Help ]
wR(all): 0.0408 [ Help ]
S(all): 1.2769 [ Help ]
S(obs): 1.3507 [ Help ]
Nb. of reflections: 3198 [ Help ]
Nb. of parameters: 101 [ Help ]
Number of restraints: 0 [ Help ]
Number of constraints: 0 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: calc w=1/[σ2(Fo2)+(0.02P)2+0.0000P] where P=(Fo2+2Fc2)/3 [ Help ]
Δ/σ(max): 0.0444 [ Help ]
Δ/σ(mean): 0.0047 [ Help ]
Δρ(max): 0.70 e_Å-3 [ Help ]
Δρ(min): -1.02 e_Å-3 [ Help ]
Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]
Extinction coefficient: 130(30) [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom site label | Atom symbol | x | y | z | ADP type | Uiso/equiv | Symmetry multiplicity | Occupancy | Coords from (d)iffraction or (c)alculated | Coords restraints or constraints | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Fe1a | Fe | 0.095495(11) | 0.211439(10) | 0.54104(3) | Uani | 0.00403(6) | 8 | 1 | d | . | . | . |
| Fe1b | Fe | 0.123799(10) | 0.034640(10) | 0.49497(3) | Uani | 0.00363(6) | 8 | 1 | d | . | . | . |
| P1a | P | 0.125929(19) | 0.279521(18) | -0.08701(5) | Uani | 0.00323(10) | 8 | 1 | d | . | . | . |
| P1b | P | -0.126281(19) | 0.235257(18) | 0.08900(5) | Uani | 0.00310(10) | 8 | 1 | d | . | . | . |
| O1a | O | 0.13231(6) | 0.20387(5) | 0.21694(14) | Uani | 0.0048(3) | 8 | 1 | d | . | . | . |
| O1b | O | -0.13217(6) | 0.30665(5) | -0.21457(14) | Uani | 0.0046(3) | 8 | 1 | d | . | . | . |
| O2a | O | 0.19830(5) | 0.39910(5) | -0.29371(15) | Uani | 0.0048(3) | 8 | 1 | d | . | . | . |
| O2b | O | -0.16545(6) | 0.11402(5) | 0.26405(15) | Uani | 0.0052(3) | 8 | 1 | d | . | . | . |
| O3a | O | 0.14705(6) | 0.24080(5) | -0.24729(15) | Uani | 0.0069(3) | 8 | 1 | d | . | . | . |
| O3b | O | -0.18775(5) | 0.25471(5) | 0.28734(15) | Uani | 0.0050(3) | 8 | 1 | d | . | . | . |
| O4 | O | 0.00104(5) | 0.27928(5) | 0.00426(15) | Uani | 0.0070(3) | 8 | 1 | d | . | . | . |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| Fe1a | Fe | 0.00552(5) | 0.00392(5) | 0.00401(5) | 0.00206(4) | -0.00257(4) | -0.00310(4) |
| Fe1b | Fe | 0.00391(5) | 0.00405(5) | 0.00414(5) | 0.00161(4) | -0.00206(4) | -0.00320(4) |
| P1a | P | 0.00335(8) | 0.00298(8) | 0.00295(8) | 0.00093(6) | -0.00135(6) | -0.00196(7) |
| P1b | P | 0.00310(8) | 0.00336(8) | 0.00281(8) | 0.00121(6) | -0.00125(6) | -0.00217(7) |
| O1a | O | 0.0063(2) | 0.0046(2) | 0.0035(2) | 0.00252(18) | -0.00261(19) | -0.0027(2) |
| O1b | O | 0.0062(2) | 0.0046(2) | 0.0035(2) | 0.00244(18) | -0.00266(19) | -0.0027(2) |
| O2a | O | 0.0044(2) | 0.0033(2) | 0.0052(2) | 0.00089(18) | -0.00161(19) | -0.0026(2) |
| O2b | O | 0.0057(2) | 0.0037(2) | 0.0055(2) | 0.00172(18) | -0.0023(2) | -0.0030(2) |
| O3a | O | 0.0102(3) | 0.0069(2) | 0.0064(3) | 0.0034(2) | -0.0044(2) | -0.0055(2) |
| O3b | O | 0.0051(2) | 0.0064(2) | 0.0051(2) | 0.00215(18) | -0.00185(19) | -0.0048(2) |
| O4 | O | 0.0035(2) | 0.0084(3) | 0.0090(3) | 0.00219(19) | -0.0029(2) | -0.0059(2) |
alpha2
Chemical data
Structural Formula Sum: Fe2 O7 P2 [ Help ]
Formula weight: 285.6 Da [ Help ]
Absolute configuration: . [ Help ]
Crystallographic data and experimental details
Crystal system: triclinic [ Help ]
Superspace group name: C-1(αβγ)0 [ Help ]
Symmetry operations of the superspace group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x1,x2,x3,x4 |
| 2 | -x1,-x2,-x3,-x4 |
| 3 | x1+1/2,x2+1/2,x3,x4 |
| 4 | -x1+1/2,-x2+1/2,-x3,-x4 |
a: 6.6393(6) Å [ Help ]
b: 8.4748(6) Å [ Help ]
c: 4.4839(3) Å [ Help ]
α: 90.036(5) ° [ Help ]
β: 103.962(7) ° [ Help ]
γ: 92.929(6) ° [ Help ]
Volume: 244.50(3) Å3 [ Help ]
Modulation dimension: 1 [ Help ]
Measured independent wave vectors: (Show/hide table) [ Help ]
| Wave vector id | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.4489(3) | 0.2517(3) | 0.3646(3) |
Z: 2 [ Help ]
Cell measurement temperature: 300 K [ Help ]
Cell determination reflection Nb.: 10653 [ Help ]
θ(min) for cell determination: 3.88 ° [ Help ]
θ(max) for cell determination: 37.02 ° [ Help ]
μ: 6.566 mm-1 [ Help ]
Absorption correction type: multi-scan [ Help ]
Absorption correction remarks: STOE LANA, absorption correction by scaling of reflection intensities. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different absorption corrections on the model structure of tetrakis(μ2-acetato)- diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140. Afterwards a spherical absorption correction was performed within STOE LANA. [ Help ]
Minimum transmission factor: 0.3596 [ Help ]
Maximum transmission factor: 0.5540 [ Help ]
Refinement details
Total nb. of reflections: 5785 [ Help ]
Nb. of observed reflections: 3402 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: Fsqd [ Help ]
R(obs): 0.0265 [ Help ]
wR(obs): 0.0765 [ Help ]
R(all): 0.0448 [ Help ]
wR(all): 0.0805 [ Help ]
S(all): 1.1018 [ Help ]
S(obs): 1.3855 [ Help ]
Nb. of reflections: 5785 [ Help ]
Nb. of parameters: 251 [ Help ]
Number of restraints: 0 [ Help ]
Number of constraints: 4 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: calc w=1/[σ2(Fo2)+(0.04P)2+0.0000P] where P=(Fo2+2Fc2)/3 [ Help ]
Δ/σ(max): 0.0378 [ Help ]
Δ/σ(mean): 0.0070 [ Help ]
Δρ(max): 1.13 e_Å-3 [ Help ]
Δρ(min): -1.15 e_Å-3 [ Help ]
Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]
Extinction coefficient: 690(50) [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom site label | Atom symbol | x | y | z | ADP type | Uiso/equiv | Symmetry multiplicity | Occupancy | Coords from (d)iffraction or (c)alculated | Coords restraints or constraints | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Fe1 | Fe | 0.489014(18) | 0.189884(13) | 0.51774(3) | Uani | 0.01065(4) | 4 | 1 | d | . | . | . |
| P1 | P | 0.21133(3) | 0.00069(3) | -0.08996(5) | Uani | 0.00791(5) | 4 | 1 | d | . | . | . |
| O1 | O | 0.37351(9) | 0.00434(8) | 0.21420(14) | Uani | 0.00976(14) | 4 | 1 | d | . | . | . |
| O2 | O | 0.22535(10) | 0.14714(7) | -0.27860(15) | Uani | 0.01152(15) | 4 | 1 | d | . | . | . |
| O3 | O | 0.20953(11) | -0.14842(8) | -0.27222(16) | Uani | 0.01532(17) | 4 | 1 | d | . | . | . |
| O4 | O | 0 | 0 | 0 | Uani | 0.0260(3) | 2 | 1 | d | . | . | . |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| Fe1 | Fe | 0.01073(6) | 0.00775(6) | 0.01171(7) | -0.00107(4) | -0.00038(4) | -0.00073(4) |
| P1 | P | 0.00647(9) | 0.00886(9) | 0.00787(9) | -0.00084(6) | 0.00095(7) | 0.00025(6) |
| O1 | O | 0.0097(2) | 0.0107(2) | 0.0078(2) | 0.00078(18) | 0.00006(18) | -0.00088(18) |
| O2 | O | 0.0129(2) | 0.0095(2) | 0.0125(3) | 0.00168(19) | 0.0035(2) | 0.0020(2) |
| O3 | O | 0.0201(3) | 0.0104(3) | 0.0127(3) | -0.0036(2) | -0.0006(2) | -0.0029(2) |
| O4 | O | 0.0076(4) | 0.0447(7) | 0.0279(5) | 0.0007(4) | 0.0086(4) | 0.0069(5) |
Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): (Show/hide table) [ Help ]
| Wave vector code | q_1 |
|---|---|
| 1 | 1 |
| 2 | 2 |
Occupation crenel coefficients: (Show/hide table) [ Help ]
| Atom site label | Center (x0) | Width |
|---|---|---|
| P1 | 0.06224(2) | 1 |
| O1 | 0.24683(7) | 1 |
| O2 | 0.03661(7) | 1 |
| O3 | -0.04254(8) | 1 |
| O4 | 0 | 1 |
Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Displacement axis | Wave vector code |
|---|---|---|---|
| Fe1x1 | Fe1 | x | 1 |
| Fe1y1 | Fe1 | y | 1 |
| Fe1z1 | Fe1 | z | 1 |
| Fe1x2 | Fe1 | x | 2 |
| Fe1y2 | Fe1 | y | 2 |
| Fe1z2 | Fe1 | z | 2 |
Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| Fe1x1 | 0.01116(2) | -0.01437(2) |
| Fe1y1 | -0.001895(15) | 0.002900(16) |
| Fe1z1 | -0.00777(3) | 0.01180(3) |
| Fe1x2 | 0.00034(3) | 0.00330(3) |
| Fe1y2 | 0.00020(3) | 0.00060(2) |
| Fe1z2 | -0.00193(5) | -0.00102(5) |
Displacive (translational) XHarm coefficients: (Show/hide table) [ Help ]
| Atom site label | Displacement axis | XHarm order | XHarm coefficient |
|---|---|---|---|
| P1 | x | 1 | 0.00132(6) |
| P1 | y | 1 | -0.01279(5) |
| P1 | z | 1 | -0.00369(9) |
| P1 | x | 2 | 0.00211(4) |
| P1 | y | 2 | 0.00191(3) |
| P1 | z | 2 | 0.00225(5) |
| P1 | x | 3 | -0.00231(7) |
| P1 | y | 3 | -0.00628(6) |
| P1 | z | 3 | 0.00231(11) |
| P1 | x | 4 | 0.00079(5) |
| P1 | y | 4 | 0.00016(5) |
| P1 | z | 4 | -0.00138(9) |
| O1 | x | 1 | -0.00092(15) |
| O1 | y | 1 | -0.00528(12) |
| O1 | z | 1 | -0.0017(2) |
| O1 | x | 2 | 0.00172(10) |
| O1 | y | 2 | 0.00550(7) |
| O1 | z | 2 | 0.00390(13) |
| O1 | x | 3 | -0.00103(18) |
| O1 | y | 3 | -0.00545(15) |
| O1 | z | 3 | 0.0005(3) |
| O1 | x | 4 | 0.00110(13) |
| O1 | y | 4 | 0.00101(10) |
| O1 | z | 4 | -0.0009(2) |
| O2 | x | 1 | -0.02127(16) |
| O2 | y | 1 | -0.00618(12) |
| O2 | z | 1 | 0.0067(2) |
| O2 | x | 2 | 0.00015(11) |
| O2 | y | 2 | 0.00135(8) |
| O2 | z | 2 | -0.00116(15) |
| O2 | x | 3 | -0.01243(18) |
| O2 | y | 3 | -0.00304(14) |
| O2 | z | 3 | 0.0073(3) |
| O2 | x | 4 | -0.00025(15) |
| O2 | y | 4 | 0.00022(11) |
| O2 | z | 4 | -0.0033(2) |
| O3 | x | 1 | 0.03038(16) |
| O3 | y | 1 | -0.00676(12) |
| O3 | z | 1 | -0.0159(2) |
| O3 | x | 2 | 0.00873(13) |
| O3 | y | 2 | 0.00121(8) |
| O3 | z | 2 | 0.00565(16) |
| O3 | x | 3 | 0.00734(16) |
| O3 | y | 3 | -0.00246(14) |
| O3 | z | 3 | -0.0051(3) |
| O3 | x | 4 | 0.00222(17) |
| O3 | y | 4 | -0.00072(11) |
| O3 | z | 4 | -0.0002(2) |
| O4 | x | 1 | -0.0046(2) |
| O4 | y | 1 | -0.0578(2) |
| O4 | z | 1 | -0.0162(4) |
| O4 | x | 2 | 0 |
| O4 | y | 2 | 0 |
| O4 | z | 2 | 0 |
| O4 | x | 3 | -0.0013(2) |
| O4 | y | 3 | -0.0219(2) |
| O4 | z | 3 | 0.0057(4) |
| O4 | x | 4 | 0 |
| O4 | y | 4 | 0 |
| O4 | z | 4 | 0 |
Definition of the ADP Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Tensor element | Wave vector code |
|---|---|---|---|
| Fe1U111 | Fe1 | U11 | 1 |
| Fe1U221 | Fe1 | U22 | 1 |
| Fe1U331 | Fe1 | U33 | 1 |
| Fe1U121 | Fe1 | U12 | 1 |
| Fe1U131 | Fe1 | U13 | 1 |
| Fe1U231 | Fe1 | U23 | 1 |
| Fe1U112 | Fe1 | U11 | 2 |
| Fe1U222 | Fe1 | U22 | 2 |
| Fe1U332 | Fe1 | U33 | 2 |
| Fe1U122 | Fe1 | U12 | 2 |
| Fe1U132 | Fe1 | U13 | 2 |
| Fe1U232 | Fe1 | U23 | 2 |
ADP Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| Fe1U111 | -0.00149(6) | 0.00278(6) |
| Fe1U221 | 0.00029(5) | -0.00009(5) |
| Fe1U331 | 0.00032(6) | 0.00060(6) |
| Fe1U121 | -0.00025(4) | -0.00010(4) |
| Fe1U131 | 0.00056(5) | -0.00182(5) |
| Fe1U231 | 0.00032(4) | 0.00038(4) |
| Fe1U112 | -0.00019(9) | -0.00108(9) |
| Fe1U222 | -0.00013(10) | -0.00005(10) |
| Fe1U332 | 0.00025(12) | 0.00011(11) |
| Fe1U122 | -0.00007(7) | -0.00002(7) |
| Fe1U132 | -0.00059(8) | 0.00030(8) |
| Fe1U232 | 0.00002(8) | 0.00004(8) |
ADP XHarm coefficients: (Show/hide table) [ Help ]
| Atom site label | Tensor element | XHarm order | XHarm coefficient |
|---|---|---|---|
| P1 | U11 | 1 | -0.00070(14) |
| P1 | U22 | 1 | 0.00009(15) |
| P1 | U33 | 1 | -0.00017(18) |
| P1 | U12 | 1 | 0.00062(11) |
| P1 | U13 | 1 | 0.00026(13) |
| P1 | U23 | 1 | -0.00052(12) |
| P1 | U11 | 2 | -0.00001(9) |
| P1 | U22 | 2 | -0.00115(11) |
| P1 | U33 | 2 | -0.00043(9) |
| P1 | U12 | 2 | 0.00034(7) |
| P1 | U13 | 2 | 0.00014(7) |
| P1 | U23 | 2 | -0.00066(8) |
| P1 | U11 | 3 | -0.00014(16) |
| P1 | U22 | 3 | 0.00026(19) |
| P1 | U33 | 3 | 0.0000(2) |
| P1 | U12 | 3 | 0.00009(13) |
| P1 | U13 | 3 | 0.00001(16) |
| P1 | U23 | 3 | -0.00023(15) |
| P1 | U11 | 4 | -0.00027(14) |
| P1 | U22 | 4 | 0.00158(17) |
| P1 | U33 | 4 | -0.00020(18) |
| P1 | U12 | 4 | 0.00004(12) |
| P1 | U13 | 4 | 0.00008(13) |
| P1 | U23 | 4 | 0.00039(13) |
| O1 | U11 | 1 | 0.0005(5) |
| O1 | U22 | 1 | -0.0001(5) |
| O1 | U33 | 1 | -0.0001(6) |
| O1 | U12 | 1 | 0.0000(4) |
| O1 | U13 | 1 | 0.0003(4) |
| O1 | U23 | 1 | -0.0003(4) |
| O1 | U11 | 2 | 0.0002(3) |
| O1 | U22 | 2 | -0.0001(3) |
| O1 | U33 | 2 | -0.0001(3) |
| O1 | U12 | 2 | 0.0000(2) |
| O1 | U13 | 2 | 0.0001(2) |
| O1 | U23 | 2 | -0.0004(2) |
| O1 | U11 | 3 | -0.0005(5) |
| O1 | U22 | 3 | 0.0003(6) |
| O1 | U33 | 3 | -0.0001(7) |
| O1 | U12 | 3 | 0.0000(5) |
| O1 | U13 | 3 | -0.0002(5) |
| O1 | U23 | 3 | -0.0001(5) |
| O1 | U11 | 4 | 0.0004(4) |
| O1 | U22 | 4 | 0.0007(5) |
| O1 | U33 | 4 | 0.0000(5) |
| O1 | U12 | 4 | 0.0004(3) |
| O1 | U13 | 4 | 0.0002(4) |
| O1 | U23 | 4 | -0.0003(4) |
| O2 | U11 | 1 | 0.0012(4) |
| O2 | U22 | 1 | 0.0007(5) |
| O2 | U33 | 1 | 0.0000(5) |
| O2 | U12 | 1 | 0.0008(3) |
| O2 | U13 | 1 | -0.0007(4) |
| O2 | U23 | 1 | 0.0001(4) |
| O2 | U11 | 2 | 0.0004(3) |
| O2 | U22 | 2 | -0.0001(3) |
| O2 | U33 | 2 | -0.0002(3) |
| O2 | U12 | 2 | -0.0002(2) |
| O2 | U13 | 2 | -0.0005(3) |
| O2 | U23 | 2 | 0.0000(2) |
| O2 | U11 | 3 | 0.0000(5) |
| O2 | U22 | 3 | -0.0004(6) |
| O2 | U33 | 3 | 0.0007(6) |
| O2 | U12 | 3 | 0.0002(4) |
| O2 | U13 | 3 | -0.0004(5) |
| O2 | U23 | 3 | 0.0001(5) |
| O2 | U11 | 4 | -0.0015(5) |
| O2 | U22 | 4 | -0.0001(5) |
| O2 | U33 | 4 | -0.0001(5) |
| O2 | U12 | 4 | -0.0002(4) |
| O2 | U13 | 4 | 0.0004(4) |
| O2 | U23 | 4 | 0.0004(4) |
| O3 | U11 | 1 | -0.0077(4) |
| O3 | U22 | 1 | -0.0007(4) |
| O3 | U33 | 1 | -0.0015(5) |
| O3 | U12 | 1 | 0.0014(3) |
| O3 | U13 | 1 | 0.0025(4) |
| O3 | U23 | 1 | -0.0003(3) |
| O3 | U11 | 2 | -0.0028(5) |
| O3 | U22 | 2 | -0.0011(3) |
| O3 | U33 | 2 | -0.0009(3) |
| O3 | U12 | 2 | 0.0010(3) |
| O3 | U13 | 2 | 0.0013(3) |
| O3 | U23 | 2 | -0.0008(3) |
| O3 | U11 | 3 | -0.0029(5) |
| O3 | U22 | 3 | 0.0000(5) |
| O3 | U33 | 3 | -0.0002(5) |
| O3 | U12 | 3 | 0.0004(4) |
| O3 | U13 | 3 | 0.0002(4) |
| O3 | U23 | 3 | 0.0000(4) |
| O3 | U11 | 4 | -0.0013(6) |
| O3 | U22 | 4 | 0.0001(5) |
| O3 | U33 | 4 | 0.0004(6) |
| O3 | U12 | 4 | -0.0001(5) |
| O3 | U13 | 4 | -0.0006(5) |
| O3 | U23 | 4 | 0.0007(4) |
| O4 | U11 | 1 | 0 |
| O4 | U22 | 1 | 0 |
| O4 | U33 | 1 | 0 |
| O4 | U12 | 1 | 0 |
| O4 | U13 | 1 | 0 |
| O4 | U23 | 1 | 0 |
| O4 | U11 | 2 | -0.0001(5) |
| O4 | U22 | 2 | 0.0030(12) |
| O4 | U33 | 2 | -0.0013(7) |
| O4 | U12 | 2 | -0.0003(7) |
| O4 | U13 | 2 | 0.0005(5) |
| O4 | U23 | 2 | -0.0034(8) |
| O4 | U11 | 3 | 0 |
| O4 | U22 | 3 | 0 |
| O4 | U33 | 3 | 0 |
| O4 | U12 | 3 | 0 |
| O4 | U13 | 3 | 0 |
| O4 | U23 | 3 | 0 |
| O4 | U11 | 4 | -0.0007(7) |
| O4 | U22 | 4 | 0.0145(13) |
| O4 | U33 | 4 | 0.0035(10) |
| O4 | U12 | 4 | 0.0007(8) |
| O4 | U13 | 4 | 0.0013(7) |
| O4 | U23 | 4 | 0.0030(9) |
alpha3_single
Chemical data
Structural Formula Sum: Fe2 O7 P2 [ Help ]
Formula weight: 285.6 Da [ Help ]
Absolute configuration: . [ Help ]
Crystallographic data and experimental details
Crystal system: triclinic [ Help ]
Space group name (H-M): C-1 [ Help ]
Space group name (Hall): -C 1 [ Help ]
Space group nb.: 2 [ Help ]
Symmetry operations of the space group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x,y,z |
| 2 | -x,-y,-z |
| 3 | x+1/2,y+1/2,z |
| 4 | -x+1/2,-y+1/2,-z |
a: 6.6161(5) Å [ Help ]
b: 8.4673(4) Å [ Help ]
c: 4.4825(3) Å [ Help ]
α: 90.135(5) ° [ Help ]
β: 103.645(7) ° [ Help ]
γ: 91.616(7) ° [ Help ]
Volume: 243.92(3) Å3 [ Help ]
Z: 2 [ Help ]
Cell determination reflection Nb.: 11950 [ Help ]
θ(min) for cell determination: 3.92 ° [ Help ]
θ(max) for cell determination: 41.04 ° [ Help ]
Cell measurement temperature: 400 K [ Help ]
μ: 6.582 mm-1 [ Help ]
Absorption correction type: multi-scan [ Help ]
Absorption correction remarks: STOE LANA, absorption correction by scaling of reflection intensities. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different absorption corrections on the model structure of tetrakis(μ2-acetato)- diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140. Afterwards a spherical absorption correction was performed within STOE LANA. [ Help ]
Minimum transmission factor: 0.5683 [ Help ]
Maximum transmission factor: 0.6892 [ Help ]
Refinement details
Total nb. of reflections: 1563 [ Help ]
Nb. of observed reflections: 1341 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: Fsqd [ Help ]
R(obs): 0.0224 [ Help ]
wR(obs): 0.0634 [ Help ]
R(all): 0.0264 [ Help ]
wR(all): 0.0645 [ Help ]
S(all): 1.2014 [ Help ]
S(obs): 1.2778 [ Help ]
Nb. of reflections: 1563 [ Help ]
Nb. of parameters: 53 [ Help ]
Number of restraints: 0 [ Help ]
Number of constraints: 0 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(I)+0.0016I2) [ Help ]
Δ/σ(max): 0.0094 [ Help ]
Δ/σ(mean): 0.0010 [ Help ]
Δρ(max): 0.34 e_Å-3 [ Help ]
Δρ(min): -0.18 e_Å-3 [ Help ]
Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]
Extinction coefficient: 540(60) [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom site label | Atom symbol | x | y | z | ADP type | Uiso/equiv | Symmetry multiplicity | Occupancy | Coords from (d)iffraction or (c)alculated | Coords restraints or constraints | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Fe1 | Fe | 0.49493(3) | 0.190859(18) | 0.50929(4) | Uani | 0.01288(5) | 4 | 1 | d | . | . | . |
| P1 | P | 0.21345(4) | 0.00054(3) | -0.09088(6) | Uani | 0.00889(7) | 4 | 1 | d | . | . | . |
| O1 | O | 0.37354(13) | 0.00275(10) | 0.21365(18) | Uani | 0.01153(18) | 4 | 1 | d | . | . | . |
| O2 | O | 0.22526(16) | 0.14811(10) | -0.2778(2) | Uani | 0.0151(2) | 4 | 1 | d | . | . | . |
| O3 | O | 0.21855(18) | -0.14925(11) | -0.2769(2) | Uani | 0.0193(2) | 4 | 1 | d | . | . | . |
| O4 | O | 0 | 0 | 0 | Uani | 0.0513(9) | 2 | 1 | d | . | . | . |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| Fe1 | Fe | 0.01281(8) | 0.00944(8) | 0.01400(9) | -0.00045(5) | -0.00155(5) | -0.00023(5) |
| P1 | P | 0.00697(11) | 0.01237(12) | 0.00713(11) | -0.00035(8) | 0.00129(8) | 0.00088(8) |
| O1 | O | 0.0116(3) | 0.0134(3) | 0.0082(3) | 0.0010(2) | -0.0004(2) | -0.0004(2) |
| O2 | O | 0.0196(4) | 0.0125(3) | 0.0131(3) | 0.0039(3) | 0.0034(3) | 0.0035(3) |
| O3 | O | 0.0276(5) | 0.0125(3) | 0.0144(4) | -0.0052(3) | -0.0011(3) | -0.0028(3) |
| O4 | O | 0.0086(6) | 0.114(2) | 0.0357(10) | 0.0056(9) | 0.0132(7) | 0.0186(12) |
alpha3_split
Chemical data
Structural Formula Sum: Fe2 O7 P2 [ Help ]
Formula weight: 285.6 Da [ Help ]
Absolute configuration: . [ Help ]
Crystallographic data and experimental details
Crystal system: triclinic [ Help ]
Space group name (H-M): C-1 [ Help ]
Space group name (Hall): -C 1 [ Help ]
Space group nb.: 2 [ Help ]
Symmetry operations of the space group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x,y,z |
| 2 | -x,-y,-z |
| 3 | x+1/2,y+1/2,z |
| 4 | -x+1/2,-y+1/2,-z |
a: 6.6161(5) Å [ Help ]
b: 8.4673(4) Å [ Help ]
c: 4.4825(3) Å [ Help ]
α: 90.135(5) ° [ Help ]
β: 103.645(7) ° [ Help ]
γ: 91.616(7) ° [ Help ]
Volume: 243.92(3) Å3 [ Help ]
Z: 2 [ Help ]
Cell determination reflection Nb.: 11950 [ Help ]
θ(min) for cell determination: 3.92 ° [ Help ]
θ(max) for cell determination: 41.04 ° [ Help ]
Cell measurement temperature: 400 K [ Help ]
μ: 6.582 mm-1 [ Help ]
Absorption correction type: multi-scan [ Help ]
Absorption correction remarks: STOE LANA, absorption correction by scaling of reflection intensities. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different absorption corrections on the model structure of tetrakis(μ2-acetato)- diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140. Afterwards a spherical absorption correction was performed within STOE LANA. [ Help ]
Minimum transmission factor: 0.5683 [ Help ]
Maximum transmission factor: 0.6892 [ Help ]
Refinement details
Total nb. of reflections: 1563 [ Help ]
Nb. of observed reflections: 1341 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
R(obs): 0.0218 [ Help ]
wR(obs): 0.0615 [ Help ]
R(all): 0.0258 [ Help ]
wR(all): 0.0627 [ Help ]
S(all): 1.1684 [ Help ]
S(obs): 1.2421 [ Help ]
Nb. of reflections: 1563 [ Help ]
Nb. of parameters: 56 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(I)+0.0016I2) [ Help ]
Δ/σ(max): 0.0144 [ Help ]
Δ/σ(mean): 0.0034 [ Help ]
Δρ(max): 0.37 e_Å-3 [ Help ]
Δρ(min): -0.15 e_Å-3 [ Help ]
Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]
Number of constraints: 0 [ Help ]
Number of restraints: 0 [ Help ]
Refinement based on: Fsqd [ Help ]
Extinction coefficient: 540(60) [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom site label | Atom symbol | x | y | z | ADP type | Uiso/equiv | Symmetry multiplicity | Occupancy | Coords from (d)iffraction or (c)alculated | Coords restraints or constraints | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Fe1 | Fe | 0.49492(3) | 0.190858(17) | 0.50928(4) | Uani | 0.01288(5) | 4 | 1 | d | . | . | . |
| P1 | P | 0.21344(4) | 0.00054(3) | -0.09088(6) | Uani | 0.00888(6) | 4 | 1 | d | . | . | . |
| O1 | O | 0.37352(13) | 0.00272(10) | 0.21365(18) | Uani | 0.01151(18) | 4 | 1 | d | . | . | . |
| O2 | O | 0.22526(16) | 0.14812(10) | -0.2778(2) | Uani | 0.0150(2) | 4 | 1 | d | . | . | . |
| O3 | O | 0.21854(18) | -0.14926(10) | -0.2769(2) | Uani | 0.0193(2) | 4 | 1 | d | . | . | . |
| O4 | O | -0.0016(10) | -0.0263(5) | -0.0139(18) | Uani | 0.0287(12) | 4 | 0.5 | d | . | . | . |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| Fe1 | Fe | 0.01280(8) | 0.00943(8) | 0.01399(8) | -0.00045(5) | -0.00156(5) | -0.00023(5) |
| P1 | P | 0.00697(10) | 0.01234(11) | 0.00712(10) | -0.00035(8) | 0.00128(8) | 0.00087(8) |
| O1 | O | 0.0115(3) | 0.0135(3) | 0.0082(3) | 0.0010(2) | -0.0004(2) | -0.0004(2) |
| O2 | O | 0.0195(4) | 0.0124(3) | 0.0131(3) | 0.0039(3) | 0.0034(3) | 0.0035(2) |
| O3 | O | 0.0275(5) | 0.0125(3) | 0.0144(4) | -0.0052(3) | -0.0012(3) | -0.0027(3) |
| O4 | O | 0.0090(6) | 0.050(3) | 0.0317(16) | 0.002(2) | 0.0127(9) | 0.001(2) |
beta_single
Chemical data
Structural Formula Sum: Fe2 O7 P2 [ Help ]
Formula weight: 285.6 Da [ Help ]
Absolute configuration: . [ Help ]
Crystallographic data and experimental details
Crystal system: monoclinic [ Help ]
Space group name (H-M): C 1 2/m 1 [ Help ]
Space group name (Hall): -C 2y [ Help ]
Space group nb.: 12 [ Help ]
Symmetry operations of the space group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 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 |
a: 6.6154(6) Å [ Help ]
b: 8.4624(10) Å [ Help ]
c: 4.4920(4) Å [ Help ]
α: 90 ° [ Help ]
β: 103.502(7) ° [ Help ]
γ: 90 ° [ Help ]
Volume: 244.52(4) Å3 [ Help ]
Z: 2 [ Help ]
Cell determination reflection Nb.: 6240 [ Help ]
θ(min) for cell determination: 3.98 ° [ Help ]
θ(max) for cell determination: 40.76 ° [ Help ]
Cell measurement temperature: 470 K [ Help ]
μ: 6.566 mm-1 [ Help ]
Absorption correction type: multi-scan [ Help ]
Absorption correction remarks: STOE LANA, absorption correction by scaling of reflection intensities. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different absorption corrections on the model structure of tetrakis(μ2-acetato)- diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140. Afterwards a spherical absorption correction was performed within STOE LANA. [ Help ]
Minimum transmission factor: 0.4724 [ Help ]
Maximum transmission factor: 0.5578 [ Help ]
Refinement details
Total nb. of reflections: 826 [ Help ]
Nb. of observed reflections: 815 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: Fsqd [ Help ]
R(obs): 0.0194 [ Help ]
wR(obs): 0.0819 [ Help ]
R(all): 0.0196 [ Help ]
wR(all): 0.0825 [ Help ]
S(all): 1.8774 [ Help ]
S(obs): 1.8760 [ Help ]
Nb. of reflections: 826 [ Help ]
Nb. of parameters: 32 [ Help ]
Number of restraints: 0 [ Help ]
Number of constraints: 0 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: calc w=1/[σ2(Fo2)+(0.04P)2+0.0000P] where P=(Fo2+2Fc2)/3 [ Help ]
Δ/σ(max): 0.0097 [ Help ]
Δ/σ(mean): 0.0018 [ Help ]
Δρ(max): 0.62 e_Å-3 [ Help ]
Δρ(min): -0.69 e_Å-3 [ Help ]
Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]
Extinction coefficient: 330(100) [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom site label | Atom symbol | x | y | z | ADP type | Uiso/equiv | Symmetry multiplicity | Occupancy | Coords from (d)iffraction or (c)alculated | Coords restraints or constraints | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Fe1 | Fe | 0.5 | 0.190935(18) | 0.5 | Uani | 0.01503(8) | 4 | 1 | d | . | . | . |
| P1 | P | 0.21350(4) | 0 | -0.09113(6) | Uani | 0.00973(9) | 4 | 1 | d | . | . | . |
| O1 | O | 0.37349(14) | 0 | 0.21291(19) | Uani | 0.01322(18) | 4 | 1 | d | . | . | . |
| O2 | O | 0.22244(12) | 0.14875(8) | -0.27750(16) | Uani | 0.01845(17) | 8 | 1 | d | . | . | . |
| O3 | O | 0 | 0 | 0 | Uani | 0.0555(10) | 2 | 1 | d | . | . | . |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| Fe1 | Fe | 0.01568(13) | 0.00997(12) | 0.01659(13) | 0 | -0.00198(8) | 0 |
| P1 | P | 0.00872(14) | 0.01254(15) | 0.00779(14) | 0 | 0.00167(10) | 0 |
| O1 | O | 0.0140(3) | 0.0152(3) | 0.0088(3) | 0 | -0.0006(2) | 0 |
| O2 | O | 0.0261(3) | 0.0134(3) | 0.0147(3) | 0.0052(2) | 0.0024(2) | 0.00335(19) |
| O3 | O | 0.0107(6) | 0.119(3) | 0.0407(11) | 0 | 0.0137(7) | 0 |
beta_split
Chemical data
Structural Formula Sum: Fe2 O7 P2 [ Help ]
Formula weight: 285.6 Da [ Help ]
Absolute configuration: . [ Help ]
Crystallographic data and experimental details
Crystal system: monoclinic [ Help ]
Space group name (H-M): C 1 2/m 1 [ Help ]
Space group name (Hall): -C 2y [ Help ]
Space group nb.: 12 [ Help ]
Symmetry operations of the space group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 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 |
a: 6.6154(6) Å [ Help ]
b: 8.4624(10) Å [ Help ]
c: 4.4920(4) Å [ Help ]
α: 90 ° [ Help ]
β: 103.502(7) ° [ Help ]
γ: 90 ° [ Help ]
Volume: 244.52(4) Å3 [ Help ]
Z: 2 [ Help ]
Cell measurement temperature: 470 K [ Help ]
Cell determination reflection Nb.: 6240 [ Help ]
θ(min) for cell determination: 3.98 ° [ Help ]
θ(max) for cell determination: 40.76 ° [ Help ]
μ: 6.566 mm-1 [ Help ]
Absorption correction type: multi-scan [ Help ]
Absorption correction remarks: STOE LANA, absorption correction by scaling of reflection intensities. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different absorption corrections on the model structure of tetrakis(μ2-acetato)- diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140. Afterwards a spherical absorption correction was performed within STOE LANA. [ Help ]
Minimum transmission factor: 0.4724 [ Help ]
Maximum transmission factor: 0.5578 [ Help ]
Refinement details
Total nb. of reflections: 826 [ Help ]
Nb. of observed reflections: 815 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: Fsqd [ Help ]
R(obs): 0.0188 [ Help ]
wR(obs): 0.0792 [ Help ]
R(all): 0.0189 [ Help ]
wR(all): 0.0800 [ Help ]
S(all): 1.8208 [ Help ]
S(obs): 1.8170 [ Help ]
Nb. of reflections: 826 [ Help ]
Nb. of parameters: 33 [ Help ]
Number of restraints: 0 [ Help ]
Number of constraints: 0 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: calc w=1/[σ2(Fo2)+(0.04P)2+0.0000P] where P=(Fo2+2Fc2)/3 [ Help ]
Δ/σ(max): 0.0102 [ Help ]
Δ/σ(mean): 0.0019 [ Help ]
Δρ(max): 0.58 e_Å-3 [ Help ]
Δρ(min): -0.68 e_Å-3 [ Help ]
Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]
Extinction coefficient: 320(90) [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom site label | Atom symbol | x | y | z | ADP type | Uiso/equiv | Symmetry multiplicity | Occupancy | Coords from (d)iffraction or (c)alculated | Coords restraints or constraints | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Fe1 | Fe | 0.5 | 0.190938(17) | 0.5 | Uani | 0.01500(7) | 4 | 1 | d | . | . | . |
| P1 | P | 0.21350(4) | 0 | -0.09111(6) | Uani | 0.00970(9) | 4 | 1 | d | . | . | . |
| O1 | O | 0.37350(13) | 0 | 0.21293(18) | Uani | 0.01317(18) | 4 | 1 | d | . | . | . |
| O2 | O | 0.22246(12) | 0.14872(8) | -0.27746(16) | Uani | 0.01839(17) | 8 | 1 | d | . | . | . |
| O3 | O | 0 | 0.0268(5) | 0 | Uani | 0.0338(13) | 4 | 0.5 | d | . | . | . |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| Fe1 | Fe | 0.01565(12) | 0.00994(12) | 0.01656(13) | 0 | -0.00198(8) | 0 |
| P1 | P | 0.00869(14) | 0.01253(15) | 0.00775(14) | 0 | 0.00166(9) | 0 |
| O1 | O | 0.0140(3) | 0.0151(3) | 0.0088(3) | 0 | -0.0006(2) | 0 |
| O2 | O | 0.0261(3) | 0.0132(3) | 0.0146(3) | 0.0051(2) | 0.0023(2) | 0.00333(18) |
| O3 | O | 0.0112(5) | 0.053(4) | 0.0413(11) | 0 | 0.0139(7) | 0 |