Structural analysis of the high-temperature phases of [NH3(C3H7)]2CuCl4.II.The modulated phase
Authors:Doudin, B.; Chapuis, G.
Journal:Acta Cryst. B 46 180-186 (1990)
DOI:https://doi.org/10.1107/S0108768189010293
B-IncStrDB ID: 32ExQ0K7 Entry date: 2010-11-08 Last revision: 2021-12-30
C3H7Cu
Chemical data
Structural Formula Sum: C6 H0 Cl4 Cu1 N2 [ Help ]
Formula weight: 305.4 Da [ Help ]
Crystallographic data and experimental details
a: 7.592(3) Å [ Help ]
b: 7.427(2) Å [ Help ]
c: 25.66(1) Å [ Help ]
α: 90 ° [ Help ]
β: 90 ° [ Help ]
γ: 90 ° [ Help ]
Volume: 1446.9(9) Å3 [ Help ]
Z: 4 [ Help ]
μ: 8.657 mm-1 [ Help ]
Cell measurement temperature: 400(2) K [ Help ]
Crystal system: orthorhombic [ Help ]
Superspace group name (ITC): P b c a (α 0 0) s s 0 [ Help ]
Superspace group name: Pbca(α00)0s0 [ Help ]
Symmetry operations of the superspace group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x1,x2,x3,x4 |
| 2 | x1,1/2-x2,1/2+x3,1/2+x4 |
| 3 | 1/2+x1,x2,1/2-x3,x4 |
| 4 | 1/2+x1,1/2-x2,-x3,1/2+x4 |
| 5 | -x1,-x2,-x3,-x4 |
| 6 | -x1,1/2+x2,1/2-x3,1/2-x4 |
| 7 | 1/2-x1,-x2,1/2+x3,-x4 |
| 8 | 1/2-x1,1/2+x2,x3,1/2-x4 |
Space group name (H-M): P b c a [ Help ]
Modulation dimension: 1 [ Help ]
Measured independent wave vectors: (Show/hide table) [ Help ]
| Wave vector id | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.175(5) | 0 | 0 |
Refinement details
Refinement remarks: C-N distances were restricted with penalty functions. [ Help ]
Modulation functions description: Displacive modulation:Fourier series. 1st-order harmonics. [ Help ]
Structure factors calc. details: Gaussian integration [ Help ]
Nb. of observed reflections: 311 [ Help ]
Total nb. of reflections: 1076 [ Help ]
wR(all): 0.065 [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom site label | Atom symbol | Symmetry multiplicity | Occupancy | x | y | z | Uiso/equiv | ADP type |
|---|---|---|---|---|---|---|---|---|
| Cu | Cu | 4 | 1 | 0 | 0 | 0 | ? | Uani |
| Cl1 | Cl | 8 | 1 | 0.2121(3) | 0.2160(3) | -0.0096(1) | ? | Uani |
| Cl2 | Cl | 8 | 1 | 0.0380(3) | 0.0074(6) | 0.0889(1) | ? | Uani |
| N | N | 8 | 1 | 0.4735(14) | -0.0015(20) | 0.0746(4) | ? | Uani |
| C1 | C | 8 | 1 | 0.5464(36) | 0.0237(42) | 0.1269(9) | ? | Uani |
| C2 | C | 8 | 1 | 0.4858(37) | -0.0319(39) | 0.1668(9) | ? | Uani |
| C3 | C | 8 | 1 | 0.5817(32) | 0.0214(34) | 0.2174(8) | ? | Uani |
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 | 0.175 | 0 | 0 |
Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Displacement axis | Wave vector code |
|---|---|---|---|
| Cux1 | Cu | x | 1 |
| Cuy1 | Cu | y | 1 |
| Cuz1 | Cu | z | 1 |
| Cl1x1 | Cl1 | x | 1 |
| Cl1y1 | Cl1 | y | 1 |
| Cl1z1 | Cl1 | z | 1 |
| Cl2x1 | Cl2 | x | 1 |
| Cl2y1 | Cl2 | y | 1 |
| Cl2z1 | Cl2 | z | 1 |
| Nx1 | N | x | 1 |
| Ny1 | N | y | 1 |
| Nz1 | N | z | 1 |
| C1x1 | C1 | x | 1 |
| C1y1 | C1 | y | 1 |
| C1z1 | C1 | z | 1 |
| C2x1 | C2 | x | 1 |
| C2y1 | C2 | y | 1 |
| C2z1 | C2 | z | 1 |
| C3x1 | C3 | x | 1 |
| C3y1 | C3 | y | 1 |
| C3z1 | C3 | z | 1 |
Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| Cux1 | 0 | 0.0030(13) |
| Cuy1 | 0 | -0.0022(16) |
| Cuz1 | 0 | -0.0110(2) |
| Cl1x1 | -0.0035(17) | 0.0057(17) |
| Cl1y1 | -0.0035(18) | -0.0108(18) |
| Cl1z1 | 0.0009(6) | -0.0106(2) |
| Cl2x1 | 0.0065(13) | 0.0046(16) |
| Cl2y1 | -0.0053(23) | 0.0095(23) |
| Cl2z1 | 0.0004(4) | -0.0107(2) |
| Nx1 | 0.0086(35) | 0.0160(41) |
| Ny1 | -0.0124(59) | -0.0070(58) |
| Nz1 | 0.0025(13) | -0.0122(6) |
| C1x1 | 0.0137(84) | 0.0130(68) |
| C1y1 | 0.0021(122) | 0.0012(90) |
| C1z1 | -0.0001(26) | -0.0133(11) |
| C2x1 | 0.0309(85) | 0.0130(78) |
| C2y1 | 0.0024(148) | -0.0112(100) |
| C2z1 | 0.0006(23) | -0.0145(13) |
| C3x1 | 0.0193(97) | 0.0025(76) |
| C3y1 | 0.0109(149) | 0.0102(126) |
| C3z1 | 0.0023(28) | -0.0141(12) |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| Cu | Cu | 0.058(2) | 0.075(2) | 0.153(1) | -0.010(1) | 0.006(2) | -0.004(2) |
| Cl1 | Cl | 0.064(2) | 0.065(3) | 0.180(3) | -0.014(2) | 0.008(3) | -0.006(3) |
| Cl2 | Cl | 0.096(2) | 0.129(4) | 0.117(4) | -0.009(3) | 0.009(3) | 0.001(4) |
| N | N | 0.103(9) | 0.119(10) | 0.050(7) | 0.016(8) | 0.024(9) | -0.020(14) |
| C1 | C | 0.249(28) | 0.232(26) | 0.090(26) | -0.027(23) | 0.108(20) | 0.065(25) |
| C2 | C | 0.274(34) | 0.276(33) | 0.113(27) | -0.115(24) | -0.008(24) | -0.040(26) |
| C3 | C | 0.325(31) | 0.260(27) | 0.216(23) | -0.070(25) | -0.056(24) | -0.101(27) |