B-IncStrDB

Operation code	Operation in algebraic form
1	x1,x2,x3,x4
2	-x1,x2,-x3+1/2,-x4+1/2
3	-x1,-x2,-x3,-x4
4	x1,-x2,x3+1/2,x4+1/2
5	x1+1/2,x2+1/2,x3,x4
6	-x1+1/2,x2+1/2,-x3+1/2,-x4+1/2
7	-x1+1/2,-x2+1/2,-x3,-x4
8	x1+1/2,-x2+1/2,x3+1/2,x4+1/2

a: 8.4867(14) Å [ Help ]

b: 15.951(3) Å [ Help ]

c: 7.604(3) Å [ Help ]

α: 90 ° [ Help ]

β: 90.48(2) ° [ Help ]

γ: 90 ° [ Help ]

Volume: 1029.3(4) Å³ [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: (Show/hide table) [ Help ]

Wave vector id	q_x	q_y	q_z
1	0.4365	0	0.1307

Z: 4 [ Help ]

Cell determination reflection Nb.: 30 [ Help ]

θ(min) for cell determination: 9.08 ° [ Help ]

θ(max) for cell determination: 16.29 ° [ Help ]

Cell measurement temperature: 260.0(10) K [ Help ]

μ: 3.862 mm^-1 [ Help ]

Absorption correction type: gaussian [ Help ]

Absorption correction remarks: (Jana2000; Petricek, Dusek & Palatinus, 2000) [ Help ]

Minimum transmission factor: 0.660 [ Help ]

Maximum transmission factor: 0.807 [ Help ]

Refinement details

Total nb. of reflections: 7894 [ Help ]

Nb. of observed reflections: 3496 [ Help ]

Intense reflections threshold: I>3σ(I) [ Help ]

Refinement based on: F [ Help ]

R(obs): 0.0371 [ Help ]

wR(obs): 0.0425 [ Help ]

R(all): 0.0371 [ Help ]

wR(all): 0.0425 [ Help ]

S(all): 1.78 [ Help ]

Nb. of reflections: 3496 [ Help ]

Nb. of parameters: 275 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ²(F)+0.0001F²) [ Help ]

Refinement of hydrogen atoms: constr [ Help ]

Δ/σ(max): 0.0000 [ Help ]

Δ/σ(mean): 0.0000 [ Help ]

Δρ(max): 0.95 e_Å^-3 [ Help ]

Δρ(min): -0.99 e_Å^-3 [ Help ]

Extinction method: none [ Help ]

Structural Information

Average Structure: (Show/hide table) [ Help ]

Atom site label	x	y	z	Uiso/equiv	ADP type	Coords from (d)iffraction or (c)alculated	Coords restraints or constraints	Occupancy	Disordered cluster	Disordered group	Atom symbol
Cd1	1	0.20155(4)	0.25	0.0247(2)	Uani	d	.	1	.	.	Cd
Cd2	1	0.14519(4)	0.25	0.0367(2)	Uani	d	.	1	.	.	Cd
Ni	0.5	-0.01073(3)	0.25	0.02530(17)	Uani	d	.	1	.	.	Ni
C1	0.6550(4)	0.07102(18)	0.2481(4)	0.0282(9)	Uani	d	.	1	.	.	C
N1	0.7525(3)	0.12053(17)	0.2469(4)	0.0371(9)	Uani	d	.	1	.	.	N
C2	0.6550(4)	-0.09278(19)	0.2478(4)	0.0311(10)	Uani	d	.	1	.	.	C
N2	0.7485(4)	-0.1440(2)	0.2471(4)	0.0455(11)	Uani	d	.	1	.	.	N
N4	0.9962(6)	0.0300(3)	0.4583(7)	0.0480(16)	Uani	d	.	1	.	.	N
N3	0.9982(4)	0.23658(17)	-0.0019(4)	0.0381(9)	Uani	d	.	1	.	.	N
H31	0.921(4)	0.209(3)	-0.036(7)	0.149(16)	Uiso	d	.	1	.	.	H
H32	1.081(4)	0.217(3)	-0.046(7)	0.149(16)	Uiso	d	.	1	.	.	H
H33	0.987(7)	0.2854(14)	-0.032(7)	0.149(16)	Uiso	d	.	1	.	.	H

ADP components: (Show/hide table) [ Help ]

Atom site label	U11	U22	U33	U12	U13	U23	Atom site symbol
Cd1	0.0283(6)	0.0237(3)	0.0221(3)	0	0.0006(3)	0	Cd
Cd2	0.0253(3)	0.0415(4)	0.0434(4)	0	-0.0008(2)	0	Cd
Ni	0.0195(3)	0.0215(3)	0.0350(3)	0	0.0007(2)	0	Ni
C1	0.0249(14)	0.0247(15)	0.0350(17)	0.0026(12)	-0.0009(13)	-0.0001(12)	C
N1	0.0316(14)	0.0337(16)	0.0461(18)	-0.0038(12)	0.0002(12)	0.0000(12)	N
C2	0.0272(17)	0.0325(17)	0.0337(18)	-0.0003(13)	0.0004(13)	-0.0006(12)	C
N2	0.0404(17)	0.045(2)	0.0507(19)	0.0115(15)	0.0001(14)	0.0012(15)	N
N4	0.050(3)	0.047(2)	0.047(3)	-0.0017(19)	0.001(2)	0.0165(19)	N
N3	0.0392(17)	0.0393(15)	0.0358(16)	0.0007(12)	0.0003(13)	0.0026(12)	N

Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): (Show/hide table) [ Help ]

Wave vector code	q_x	q_z
1	0.4365	0.1307
2	0.873	0.2614
3	1.3095	0.3921

Occupation crenel coefficients: (Show/hide table) [ Help ]

Atom site label	Center (x0)	Width
Cd1	0.25	0.4365
Cd2	0.75	0.5635
N4	0.7438(16)	0.5

Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]

Modulation code	Atom site label	Displacement axis	Wave vector code
Nix1	Ni	x	1
Niy1	Ni	y	1
Niz1	Ni	z	1
Nix2	Ni	x	2
Niy2	Ni	y	2
Niz2	Ni	z	2
C1x1	C1	x	1
C1y1	C1	y	1
C1z1	C1	z	1
C1x2	C1	x	2
C1y2	C1	y	2
C1z2	C1	z	2
N1x1	N1	x	1
N1y1	N1	y	1
N1z1	N1	z	1
N1x2	N1	x	2
N1y2	N1	y	2
N1z2	N1	z	2
C2x1	C2	x	1
C2y1	C2	y	1
C2z1	C2	z	1
C2x2	C2	x	2
C2y2	C2	y	2
C2z2	C2	z	2
C2x3	C2	x	3
C2y3	C2	y	3
C2z3	C2	z	3
N2x1	N2	x	1
N2y1	N2	y	1
N2z1	N2	z	1
N2x2	N2	x	2
N2y2	N2	y	2
N2z2	N2	z	2
N2x3	N2	x	3
N2y3	N2	y	3
N2z3	N2	z	3
N3x1	N3	x	1
N3y1	N3	y	1
N3z1	N3	z	1
N3x2	N3	x	2
N3y2	N3	y	2
N3z2	N3	z	2
N3x3	N3	x	3
N3y3	N3	y	3
N3z3	N3	z	3
H31x1	H31	x	1
H31y1	H31	y	1
H31z1	H31	z	1
H31x2	H31	x	2
H31y2	H31	y	2
H31z2	H31	z	2
H31x3	H31	x	3
H31y3	H31	y	3
H31z3	H31	z	3
H32x1	H32	x	1
H32y1	H32	y	1
H32z1	H32	z	1
H32x2	H32	x	2
H32y2	H32	y	2
H32z2	H32	z	2
H32x3	H32	x	3
H32y3	H32	y	3
H32z3	H32	z	3
H33x1	H33	x	1
H33y1	H33	y	1
H33z1	H33	z	1
H33x2	H33	x	2
H33y2	H33	y	2
H33z2	H33	z	2
H33x3	H33	x	3
H33y3	H33	y	3
H33z3	H33	z	3

Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]

Modulation code	Cosine coefficient	Sine coefficient
Nix1	0.0077(3)	0
Niy1	0	-0.0095(5)
Niz1	-0.0006(5)	0
Nix2	0	-0.0073(2)
Niy2	0.0009(9)	0
Niz2	0	-0.0002(3)
C1x1	0.0081(14)	0.003(8)
C1y1	0.0006(8)	-0.0111(4)
C1z1	-0.003(2)	0.0001(11)
C1x2	0.0082(9)	-0.0056(9)
C1y2	0.0005(5)	0.001(5)
C1z2	0.0004(14)	-0.0019(14)
N1x1	0.0085(11)	0.0087(10)
N1y1	0.0033(6)	-0.011(5)
N1z1	-0.0064(16)	-0.0004(13)
N1x2	0.0133(10)	0.0001(7)
N1y2	-0.001(5)	-0.0003(4)
N1z2	0.0004(14)	-0.0037(10)
C2x1	0.0173(5)	0.0025(5)
C2y1	-0.0021(3)	-0.0132(3)
C2z1	0.0034(6)	0.0017(6)
C2x2	-0.0013(8)	0.0021(9)
C2y2	0.0029(4)	-0.0008(4)
C2z2	-0.0015(11)	0.0021(12)
C2x3	0.0017(11)	-0.0057(10)
C2y3	0.0023(5)	0.002(5)
C2z3	0.0029(14)	0.0006(13)
N2x1	0.0135(5)	-0.0085(5)
N2y1	0.0008(3)	-0.0206(3)
N2z1	0.0006(6)	0.0017(6)
N2x2	0.0059(7)	0.0012(8)
N2y2	0.0047(4)	0.0002(5)
N2z2	-0.0019(9)	0.0007(11)
N2x3	0.0022(9)	0.0036(9)
N2y3	0.0002(5)	0.0065(5)
N2z3	0.0009(11)	0.0008(11)
N3x1	0.0048(4)	-0.0016(5)
N3y1	0.0047(2)	-0.0022(3)
N3z1	-0.0151(5)	-0.0309(5)
N3x2	-0.0036(7)	-0.0043(7)
N3y2	0(4)	0.0003(4)
N3z2	0.0007(9)	-0.0026(8)
N3x3	0(9)	-0.0027(8)
N3y3	0.0025(4)	-0.0004(4)
N3z3	-0.006(10)	-0.007(10)
H31x1	-0.002(4)	0.001(4)
H31y1	0.013(3)	-0.01(3)
H31z1	-0.035(8)	-0.017(7)
H31x2	-0.002(2)	-0.004(2)
H31y2	-0.005(2)	0.002(2)
H31z2	0.006(4)	-0.008(4)
H31x3	-0.0023(12)	-0.0015(12)
H31y3	0.0005(11)	-0.001(10)
H31z3	-0.0079(16)	0.0002(16)
H32x1	0.001(3)	0.001(4)
H32y1	0.003(3)	-0.008(3)
H32z1	-0.014(7)	-0.018(7)
H32x2	0.0004(16)	-0.0053(16)
H32y2	0.001(15)	0.0012(15)
H32z2	0.002(2)	-0.004(2)
H32x3	0.0015(11)	-0.0016(11)
H32y3	0.0025(7)	0.0015(7)
H32z3	-0.001(12)	-0.0087(12)
H33x1	0.022(7)	0(7)
H33y1	0.0078(13)	-0.0042(10)
H33z1	0.001(9)	-0.059(8)
H33x2	-0.014(4)	-0.005(4)
H33y2	-0.0011(10)	0.0016(10)
H33z2	-0.01(4)	-0.001(4)
H33x3	-0.002(19)	-0.0029(19)
H33y3	0.0029(7)	-0.0014(6)
H33z3	-0.0082(18)	-0.007(18)

Displacive (translational) Legendre coefficients: (Show/hide table) [ Help ]

Atom site label	Displacement axis	Polynomial order	Polynomial coeff.
Cd1	x	1	-0.01989(18)
Cd1	y	1	0
Cd1	z	1	0.015(2)
Cd1	x	2	0
Cd1	y	2	0.0011(2)
Cd1	z	2	0
Cd1	x	3	0.0094(8)
Cd1	y	3	0
Cd1	z	3	0.0073(8)
Cd1	x	4	0
Cd1	y	4	0.0017(7)
Cd1	z	4	0
Cd2	x	1	0.02793(17)
Cd2	y	1	0
Cd2	z	1	-0.0246(2)
Cd2	x	2	0
Cd2	y	2	0.00773(18)
Cd2	z	2	0
Cd2	x	3	0.0047(4)
Cd2	y	3	0
Cd2	z	3	-0.0124(5)
Cd2	x	4	0
Cd2	y	4	-0.0035(3)
Cd2	z	4	0
N4	x	1	0.0085(12)
N4	y	1	-0.001(6)
N4	z	1	0.0042(13)
N4	x	2	-0.007(2)
N4	y	2	-0.0031(11)
N4	z	2	-0.007(3)

Displacive sawtooth coefficients: (Show/hide table) [ Help ]

Atom site label	Ax	Ay	Az	Center (x0)	Width
Ni	0.0352(4)	0	0.0078(8)	0.75	1
C1	0.051(2)	-0.0031(13)	0.008(3)	0.81745(17)	1
N1	0.056(2)	-0.0072(11)	0.01(3)	0.86005(16)	1

Definition of the ADP Fourier series: (Show/hide table) [ Help ]

Modulation code	Atom site label	Tensor element	Wave vector code
NiU111	Ni	U11	1
NiU221	Ni	U22	1
NiU331	Ni	U33	1
NiU121	Ni	U12	1
NiU131	Ni	U13	1
NiU231	Ni	U23	1

ADP Fourier coefficients: (Show/hide table) [ Help ]

Modulation code	Cosine coefficient	Sine coefficient
NiU111	0	-0.0029(6)
NiU221	0	-0.0008(4)
NiU331	0	-0.0001(5)
NiU121	-0.0022(3)	0
NiU131	0	-0.0004(5)
NiU231	0.0017(3)	0

ADP Legendre coefficients: (Show/hide table) [ Help ]

Atom site label	Tensor element	Polynomial order	Polynomial coeff.
Cd1	U11	1	0
Cd1	U22	1	0
Cd1	U33	1	0
Cd1	U12	1	0.005(7)
Cd1	U13	1	0
Cd1	U23	1	-0.0051(7)
Cd1	U11	2	-0.002(2)
Cd1	U22	2	-0.0058(16)
Cd1	U33	2	-0.0069(18)
Cd1	U12	2	0
Cd1	U13	2	-0.006(16)
Cd1	U23	2	0
Cd1	U11	3	0
Cd1	U22	3	0
Cd1	U33	3	0
Cd1	U12	3	0.015(2)
Cd1	U13	3	0
Cd1	U23	3	-0.012(2)
Cd1	U11	4	0.057(5)
Cd1	U22	4	-0.013(5)
Cd1	U33	4	0.006(6)
Cd1	U12	4	0
Cd1	U13	4	-0.002(4)
Cd1	U23	4	0
Cd2	U11	1	0
Cd2	U22	1	0
Cd2	U33	1	0
Cd2	U12	1	0.0059(6)
Cd2	U13	1	0
Cd2	U23	1	-0.0337(9)
Cd2	U11	2	0.0033(12)
Cd2	U22	2	0.0242(16)
Cd2	U33	2	0.0299(16)
Cd2	U12	2	0
Cd2	U13	2	-0.0017(11)
Cd2	U23	2	0
Cd2	U11	3	0
Cd2	U22	3	0
Cd2	U33	3	0
Cd2	U12	3	0.0041(12)
Cd2	U13	3	0
Cd2	U23	3	-0.018(16)
Cd2	U11	4	0.008(3)
Cd2	U22	4	-0.052(4)
Cd2	U33	4	-0.011(3)
Cd2	U12	4	0
Cd2	U13	4	0.006(2)
Cd2	U23	4	0

Modulated one-dimensional structure of [Cd(NH3)3Ni(CN)4]

Petricek, Vaclav; Dusek, Michal; Cernak, Juraj

Acta Crystallographica, Section B 61 280-286 (2005)

https://doi.org/10.1107/S0108768105012632

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CdNi

Chemical data

Crystallographic data and experimental details

Refinement details

Structural Information

Modulated one-dimensional structure of [Cd(NH₃)₃Ni(CN)₄]