Modulated Crystal Structure of [N(CH3)4)2][CoCl4]
Authors:Fjaer, E.
Journal:Acta Cryst. B 41 330-336 (1985)
DOI:https://doi.org/10.1107/S0108768185002221
B-IncStrDB ID: 962EddFZH Entry date: 2010-11-08 Last revision: 2022-02-11
TMATC-Co_REFRNCE
Chemical data
Structural Formula: (N (C H3)4)2 Cl4 Co [ Help ]
Structural Formula Sum: C8 Cl4 Co N2 [ Help ]
Crystallographic data and experimental details
a: 8.974(14) Å [ Help ]
b: 15.485(13) Å [ Help ]
c: 12.253(10) Å [ Help ]
α: 90 ° [ Help ]
β: 90 ° [ Help ]
γ: 90 ° [ Help ]
Volume: 1703(3) Å3 [ Help ]
Z: 4 [ Help ]
Cell measurement temperature: 281(2) K [ Help ]
Crystal system: orthorhombic [ Help ]
Space group name (H-M): P m c n [ Help ]
Symmetry operations of the space group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x,y,z |
| 2 | 1/2-x,y,z |
| 3 | x,1/2-y,1/2+z |
| 4 | 1/2-x,1/2-y,1/2+z |
| 5 | -x,-y,-z |
| 6 | 1/2+x,-y,-z |
| 7 | -x,1/2+y,1/2-z |
| 8 | 1/2+x,1/2+y,1/2-z |
Refinement details
R(obs): 0.113 [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom site label | Atom symbol | Symmetry multiplicity | Occupancy | x | y | z | Uiso/equiv | ADP type |
|---|---|---|---|---|---|---|---|---|
| Co | Co | 4 | 1 | 0.2500 | 0.4065(1) | 0.2454(1) | 0.0503(5) | Uani |
| N(a) | N | 4 | 1 | 0.2500 | 0.0945(6) | 0.1483(7) | 0.061(3) | Uani |
| N(b) | N | 4 | 1 | 0.2500 | 0.8246(6) | 0.4928(8) | 0.057(3) | Uani |
| Cl(1) | Cl | 4 | 1 | 0.2500 | 0.4064(3) | 0.0622(3) | 0.0957(18) | Uani |
| C(1a) | C | 4 | 1 | 0.2500 | 0.0996(13) | 0.2690(11) | 0.139(10) | Uani |
| C(1b) | C | 4 | 1 | 0.2500 | 0.7365(11) | 0.4496(20) | 0.161(11) | Uani |
| Cl(2) | Cl | 4 | 1 | 0.2500 | 0.5411(2) | 0.3148(4) | 0.158(3) | Uani |
| C(2a) | C | 4 | 1 | 0.2500 | 0.0051(9) | 0.1090(15) | 0.148(11) | Uani |
| C(2b) | C | 4 | 1 | 0.2500 | 0.8904(17) | 0.4087(19) | 0.25(2) | Uani |
| Cl(3) | Cl | 8 | 1 | 0.0447(3) | 0.3374(2) | 0.3051(2) | 0.1102(12) | Uani |
| C(3a) | C | 8 | 1 | 0.1200(21) | 0.1402(14) | 0.1053(13) | 0.249(12) | Uani |
| C(3b) | C | 8 | 1 | 0.1185(20) | 0.8430(11) | 0.5500(18) | 0.247(12) | Uani |
ADP components: (Show/hide table) [ Help ]
| Atom site label | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|
| Co | 0.0649(9) | 0.0419(7) | 0.0440(8) | 0 | 0 | 0.0002(5) |
| N(a) | 0.0691(60) | 0.0660(56) | 0.0489(51) | 0 | 0 | 0.0003(43) |
| N(b) | 0.0602(54) | 0.0500(49) | 0.0614(56) | 0 | 0 | -0.0118(45) |
| Cl(1) | 0.1303(34) | 0.1126(30) | 0.0442(30) | 0 | 0 | 0.0062(18) |
| C(1a) | 0.2236(238) | 0.1501(168) | 0.0445(77) | 0 | 0 | -0.0059(97) |
| C(1b) | 0.1883(207) | 0.0723(109) | 0.2238(241) | 0 | 0 | -0.0835(139) |
| Cl(2) | 0.3211(85) | 0.0479(18) | 0.1053(32) | 0 | 0 | -0.0225(21) |
| C(2a) | 0.2729(271) | 0.0567(81) | 0.1151(141) | 0 | 0 | -0.0344(91) |
| C(2b) | 0.5104(608) | 0.1468(213) | 0.1037(165) | 0 | 0 | 0.0023(163) |
| Cl(3) | 0.787(17) | 0.1521(27) | 0.0998(19) | -0.0325(18) | 0.0272(16) | 0.0043(19) |
| C(3a) | 0.2453(198) | 0.3473(257) | 0.1549(140) | 0.2169(194) | -0.0840(140) | -0.0413(158) |
| C(3b) | 0.2039(171) | 0.1737(151) | 0.3641(274) | -0.0810(136) | 0.2031(188) | -0.1162(172) |
TMATC-Co_MOD
Chemical data
Structural Formula: (N (C H3)4)2 Cl4 Co [ Help ]
Structural Formula Sum: C8 Cl4 Co N2 [ Help ]
Crystallographic data and experimental details
a: 8.974(14) Å [ Help ]
b: 15.485(13) Å [ Help ]
c: 12.253(10) Å [ Help ]
α: 90 ° [ Help ]
β: 90 ° [ Help ]
γ: 90 ° [ Help ]
Volume: 1703(3) Å3 [ Help ]
Z: 4 [ Help ]
Cell measurement temperature: 281(2) K [ Help ]
Modulation dimension: 1 [ Help ]
Measured independent wave vectors: (Show/hide table) [ Help ]
| Wave vector id | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.000000 | 0.000000 | 0.400000 |
Crystal system: orthorhombic [ Help ]
Superspace group name (WJJ): P m c n:s 1 -1 [ Help ]
Superspace group name: Pmcn(00γ)s00 [ Help ]
Symmetry operations of the superspace group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x1,x2,x3,x4 |
| 2 | 1/2-x1,x2,x3,1/2+x4 |
| 3 | x1,1/2-x2,1/2+x3,x4 |
| 4 | 1/2-x1,1/2-x2,1/2+x3,1/2+x4 |
| 5 | -x1,-x2,-x3,-x4 |
| 6 | 1/2+x1,-x2,-x3,1/2-x4 |
| 7 | -x1,1/2+x2,1/2-x3,-x4 |
| 8 | 1/2+x1,1/2+x2,1/2-x3,1/2-x4 |
Refinement details
Refinement remarks: Commensurate structure refined within the superspace formalism. Modulation of CoCl4 and N(CH3)4 groups refined using rigid body restrictions. WARNING: This CIF has been standardized with the program JANA2006 from the published data. An alternative description in terms of translation and rotations of rigid groups is given within this CIF in the datablock TMATC-Co_MOD_RG [ Help ]
Modulation functions description: Displacive modulation:Fourier series. 1st-order harmonics. [ Help ]
R(obs): 0.208 [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom site label | Atom symbol | Symmetry multiplicity | Occupancy | x | y | z | Uiso/equiv | ADP type |
|---|---|---|---|---|---|---|---|---|
| Co | Co | 4 | 1 | 0.2500 | 0.4065(1) | 0.2454(1) | 0.0503(5) | Uani |
| N(a) | N | 4 | 1 | 0.2500 | 0.0945(6) | 0.1483(7) | 0.061(3) | Uani |
| N(b) | N | 4 | 1 | 0.2500 | 0.8246(6) | 0.4928(8) | 0.057(3) | Uani |
| Cl(1) | Cl | 4 | 1 | 0.2500 | 0.4064(3) | 0.0622(3) | 0.0957(18) | Uani |
| C(1a) | C | 4 | 1 | 0.2500 | 0.0996(13) | 0.2690(11) | 0.139(10) | Uani |
| C(1b) | C | 4 | 1 | 0.2500 | 0.7365(11) | 0.4496(20) | 0.161(11) | Uani |
| Cl(2) | Cl | 4 | 1 | 0.2500 | 0.5411(2) | 0.3148(4) | 0.158(3) | Uani |
| C(2a) | C | 4 | 1 | 0.2500 | 0.0051(9) | 0.1090(15) | 0.148(11) | Uani |
| C(2b) | C | 4 | 1 | 0.2500 | 0.8904(17) | 0.4087(19) | 0.25(2) | Uani |
| Cl(3) | Cl | 8 | 1 | 0.0447(3) | 0.3374(2) | 0.3051(2) | 0.1102(12) | Uani |
| C(3a) | C | 8 | 1 | 0.1200(21) | 0.1402(14) | 0.1053(13) | 0.249(12) | Uani |
| C(3b) | C | 8 | 1 | 0.1185(20) | 0.8430(11) | 0.5500(18) | 0.247(12) | Uani |
ADP components: (Show/hide table) [ Help ]
| Atom site label | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|
| Co | 0.0649(9) | 0.0419(7) | 0.0440(8) | 0 | 0 | 0.0002(5) |
| N(a) | 0.0691(60) | 0.0660(56) | 0.0489(51) | 0 | 0 | 0.0003(43) |
| N(b) | 0.0602(54) | 0.0500(49) | 0.0614(56) | 0 | 0 | -0.0118(45) |
| Cl(1) | 0.1303(34) | 0.1126(30) | 0.0442(30) | 0 | 0 | 0.0062(18) |
| C(1a) | 0.2236(238) | 0.1501(168) | 0.0445(77) | 0 | 0 | -0.0059(97) |
| C(1b) | 0.1883(207) | 0.0723(109) | 0.2238(241) | 0 | 0 | -0.0835(139) |
| Cl(2) | 0.3211(85) | 0.0479(18) | 0.1053(32) | 0 | 0 | -0.0225(21) |
| C(2a) | 0.2729(271) | 0.0567(81) | 0.1151(141) | 0 | 0 | -0.0344(91) |
| C(2b) | 0.5104(608) | 0.1468(213) | 0.1037(165) | 0 | 0 | 0.0023(163) |
| Cl(3) | 0.787(17) | 0.1521(27) | 0.0998(19) | -0.0325(18) | 0.0272(16) | 0.0043(19) |
| C(3a) | 0.2453(198) | 0.3473(257) | 0.1549(140) | 0.2169(194) | -0.0840(140) | -0.0413(158) |
| C(3b) | 0.2039(171) | 0.1737(151) | 0.3641(274) | -0.0810(136) | 0.2031(188) | -0.1162(172) |
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_y | q_z |
|---|---|---|---|
| 1 | 0 | 0 | 0.4 |
Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Displacement axis | Wave vector code |
|---|---|---|---|
| Cox1 | Co | x | 1 |
| Coy1 | Co | y | 1 |
| Coz1 | Co | z | 1 |
| Cl(1)x1 | Cl(1) | x | 1 |
| Cl(1)y1 | Cl(1) | y | 1 |
| Cl(1)z1 | Cl(1) | z | 1 |
| Cl(2)x1 | Cl(2) | x | 1 |
| Cl(2)y1 | Cl(2) | y | 1 |
| Cl(2)z1 | Cl(2) | z | 1 |
| Cl(3)x1 | Cl(3) | x | 1 |
| Cl(3)y1 | Cl(3) | y | 1 |
| Cl(3)z1 | Cl(3) | z | 1 |
| N(a)x1 | N(a) | x | 1 |
| N(a)y1 | N(a) | y | 1 |
| N(a)z1 | N(a) | z | 1 |
| C(1a)x1 | C(1a) | x | 1 |
| C(1a)y1 | C(1a) | y | 1 |
| C(1a)z1 | C(1a) | z | 1 |
| C(2a)x1 | C(2a) | x | 1 |
| C(2a)y1 | C(2a) | y | 1 |
| C(2a)z1 | C(2a) | z | 1 |
| C(3a)x1 | C(3a) | x | 1 |
| C(3a)y1 | C(3a) | y | 1 |
| C(3a)z1 | C(3a) | z | 1 |
| N(b)x1 | N(b) | x | 1 |
| N(b)y1 | N(b) | y | 1 |
| N(b)z1 | N(b) | z | 1 |
| C(1b)x1 | C(1b) | x | 1 |
| C(1b)y1 | C(1b) | y | 1 |
| C(1b)z1 | C(1b) | z | 1 |
| C(2b)x1 | C(2b) | x | 1 |
| C(2b)y1 | C(2b) | y | 1 |
| C(2b)z1 | C(2b) | z | 1 |
| C(3b)x1 | C(3b) | x | 1 |
| C(3b)y1 | C(3b) | y | 1 |
| C(3b)z1 | C(3b) | z | 1 |
Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| Cox1 | -0.02076(3) | -0.010847(7) |
| Coy1 | 0 | 0 |
| Coz1 | 0 | 0 |
| Cl(1)x1 | -0.02233(8) | 0.01364(4) |
| Cl(1)y1 | 0 | 0 |
| Cl(1)z1 | 0 | 0 |
| Cl(2)x1 | -0.05562(6) | -0.02447(3) |
| Cl(2)y1 | 0 | 0 |
| Cl(2)z1 | 0 | 0 |
| Cl(3)x1 | 0.00402(6) | -0.015410(17) |
| Cl(3)y1 | -0.02051(3) | -0.002387(5) |
| Cl(3)z1 | 0.004357(5) | -0.007332(11) |
| N(a)x1 | -0.0210(5) | 0.00734(17) |
| N(a)y1 | 0 | 0 |
| N(a)z1 | 0 | 0 |
| C(1a)x1 | 0.0060(10) | -0.0145(4) |
| C(1a)y1 | 0 | 0 |
| C(1a)z1 | 0 | 0 |
| C(2a)x1 | 0.0396(8) | -0.0041(3) |
| C(2a)y1 | 0 | 0 |
| C(2a)z1 | 0 | 0 |
| C(3a)x1 | -0.0630(11) | 0.0306(4) |
| C(3a)y1 | -0.0329(5) | 0.01107(13) |
| C(3a)z1 | 0.0137(2) | -0.0153(2) |
| N(b)x1 | -0.0184(3) | -0.0084(5) |
| N(b)y1 | 0 | 0 |
| N(b)z1 | 0 | 0 |
| C(1b)x1 | -0.0106(8) | -0.0274(12) |
| C(1b)y1 | 0 | 0 |
| C(1b)z1 | 0 | 0 |
| C(2b)x1 | 0.0326(8) | 0.0641(13) |
| C(2b)y1 | 0 | 0 |
| C(2b)z1 | 0 | 0 |
| C(3b)x1 | -0.0345(7) | -0.0357(11) |
| C(3b)y1 | -0.00023(7) | 0.0219(3) |
| C(3b)z1 | -0.0215(4) | -0.0417(6) |
TMATC-Co_MOD_RG
Chemical data
Structural Formula: (N (C H3)4)2 Cl4 Co [ Help ]
Structural Formula Sum: C8 Cl4 Co N2 [ Help ]
Crystallographic data and experimental details
a: 8.974(14) Å [ Help ]
b: 15.485(13) Å [ Help ]
c: 12.253(10) Å [ Help ]
α: 90 ° [ Help ]
β: 90 ° [ Help ]
γ: 90 ° [ Help ]
Volume: 1703(3) Å3 [ Help ]
Z: 4 [ Help ]
Cell measurement temperature: 281(2) K [ Help ]
Modulation dimension: 1 [ Help ]
Measured independent wave vectors: (Show/hide table) [ Help ]
| Wave vector id | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.000000 | 0.000000 | 0.400000 |
Crystal system: orthorhombic [ Help ]
Superspace group name (WJJ): P m c n:s 1 -1 [ Help ]
Superspace group name: Pmcn(00γ)s00 [ Help ]
Symmetry operations of the superspace group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x1,x2,x3,x4 |
| 2 | 1/2-x1,x2,x3,1/2+x4 |
| 3 | x1,1/2-x2,1/2+x3,x4 |
| 4 | 1/2-x1,1/2-x2,1/2+x3,1/2+x4 |
| 5 | -x1,-x2,-x3,-x4 |
| 6 | 1/2+x1,-x2,-x3,1/2-x4 |
| 7 | -x1,1/2+x2,1/2-x3,-x4 |
| 8 | 1/2+x1,1/2+x2,1/2-x3,1/2-x4 |
Refinement details
Refinement remarks: Commensurate structure refined within the superspace formalism. Modulation of CoCl4 and N(CH3)4 groups refined using rigid body restrictions. Relative units and degrees for the modulus of the rigid translations and rotations, respectively. Phases in cycles. [ Help ]
Modulation functions description: Displacive modulation:Fourier series. 1st-order harmonics. [ Help ]
R(obs): 0.208 [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Site description | Atom site label | Atom symbol | Symmetry multiplicity | Occupancy | x | y | z | Uiso/equiv | ADP type |
|---|---|---|---|---|---|---|---|---|---|
| CoCl4 | Group(I) | . | 4 | 0 | 0.2500 | 0.405847 | 0.246389 | . | . |
| 1st N(CH3)4 | Group(IIa) | . | 4 | 0 | 0.2500 | 0.095874 | 0.147410 | . | . |
| 2nd N(CH3)4 | Group(IIb) | . | 4 | 0 | 0.2500 | 0.827407 | 0.490303 | . | . |
| . | Co | Co | 4 | 1 | 0.2500 | 0.4065(1) | 0.2454(1) | 0.0503(5) | Uani |
| . | N(a) | N | 4 | 1 | 0.2500 | 0.0945(6) | 0.1483(7) | 0.061(3) | Uani |
| . | N(b) | N | 4 | 1 | 0.2500 | 0.8246(6) | 0.4928(8) | 0.057(3) | Uani |
| . | Cl(1) | Cl | 4 | 1 | 0.2500 | 0.4064(3) | 0.0622(3) | 0.0957(18) | Uani |
| . | C(1a) | C | 4 | 1 | 0.2500 | 0.0996(13) | 0.2690(11) | 0.139(10) | Uani |
| . | C(1b) | C | 4 | 1 | 0.2500 | 0.7365(11) | 0.4496(20) | 0.161(11) | Uani |
| . | Cl(2) | Cl | 4 | 1 | 0.2500 | 0.5411(2) | 0.3148(4) | 0.158(3) | Uani |
| . | C(2a) | C | 4 | 1 | 0.2500 | 0.0051(9) | 0.1090(15) | 0.148(11) | Uani |
| . | C(2b) | C | 4 | 1 | 0.2500 | 0.8904(17) | 0.4087(19) | 0.25(2) | Uani |
| . | Cl(3) | Cl | 8 | 1 | 0.0447(3) | 0.3374(2) | 0.3051(2) | 0.1102(12) | Uani |
| . | C(3a) | C | 8 | 1 | 0.1200(21) | 0.1402(14) | 0.1053(13) | 0.249(12) | Uani |
| . | C(3b) | C | 8 | 1 | 0.1185(20) | 0.8430(11) | 0.5500(18) | 0.247(12) | Uani |
ADP components: (Show/hide table) [ Help ]
| Atom site label | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|
| Co | 0.0649(9) | 0.0419(7) | 0.0440(8) | 0 | 0 | 0.0002(5) |
| N(a) | 0.0691(60) | 0.0660(56) | 0.0489(51) | 0 | 0 | 0.0003(43) |
| N(b) | 0.0602(54) | 0.0500(49) | 0.0614(56) | 0 | 0 | -0.0118(45) |
| Cl(1) | 0.1303(34) | 0.1126(30) | 0.0442(30) | 0 | 0 | 0.0062(18) |
| C(1a) | 0.2236(238) | 0.1501(168) | 0.0445(77) | 0 | 0 | -0.0059(97) |
| C(1b) | 0.1883(207) | 0.0723(109) | 0.2238(241) | 0 | 0 | -0.0835(139) |
| Cl(2) | 0.3211(85) | 0.0479(18) | 0.1053(32) | 0 | 0 | -0.0225(21) |
| C(2a) | 0.2729(271) | 0.0567(81) | 0.1151(141) | 0 | 0 | -0.0344(91) |
| C(2b) | 0.5104(608) | 0.1468(213) | 0.1037(165) | 0 | 0 | 0.0023(163) |
| Cl(3) | 0.787(17) | 0.1521(27) | 0.0998(19) | -0.0325(18) | 0.0272(16) | 0.0043(19) |
| C(3a) | 0.2453(198) | 0.3473(257) | 0.1549(140) | 0.2169(194) | -0.0840(140) | -0.0413(158) |
| C(3b) | 0.2039(171) | 0.1737(151) | 0.3641(274) | -0.0810(136) | 0.2031(188) | -0.1162(172) |
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_y | q_z |
|---|---|---|---|
| 1 | 0 | 0 | 0.4 |
Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Displacement axis | Wave vector code |
|---|---|---|---|
| GItx1 | Group(I) | x | 1 |
| GIIatx1 | Group(IIa) | x | 1 |
| GIIbtx1 | Group(IIb) | x | 1 |
Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Amplitude | Phase |
|---|---|---|
| GItx1 | 0.023257 | -0.421776 |
| GIIatx1 | 0.023613 | 0.446419 |
| GIIbtx1 | 0.018149 | -0.450334 |
Definition of the rotational Fourier series: (Show/hide table) [ Help ]
| Modulation code | Site label | Rotation axis | Wave vector code |
|---|---|---|---|
| GIry1 | Group(I) | y | 1 |
| GIrz1 | Group(I) | z | 1 |
| GIIary1 | Group(IIa) | y | 1 |
| GIIarz1 | Group(IIa) | z | 1 |
| GIIbry1 | Group(IIb) | y | 1 |
| GIIbrz1 | Group(IIb) | z | 1 |
Rotational Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Amplitude | Phase |
|---|---|---|
| GIry1 | 3.25 | -0.188150 |
| GIrz1 | 9.95 | -0.005045 |
| GIIary1 | 12.37 | -0.117177 |
| GIIarz1 | 26.41 | -0.034801 |
| GIIbry1 | 27.91 | -0.349475 |
| GIIbrz1 | 16.49 | -0.272196 |