Structural analysis of the incommensurate and Lock-in phases of Tetramethylammonium Tetrachlorozincate (II),[N(CH3)4]2[ZnCl4]
Authors:Madariaga, G.; Zuniga, F.J.; Perez-Mato, J.M.; Tello, M.J.
Journal:Acta Cryst. B 43 356-368 (1987)
DOI:https://doi.org/10.1107/S0108768187097726
B-IncStrDB ID: 12Ees1le Entry date: 2010-11-08 Last revision: 2021-12-30
TMATC-Zn_MOD
Chemical data
Structural Formula Sum: C8 H0 Cl4 N2 Zn1 [ Help ]
Formula weight: 331.3 Da [ Help ]
Common Name: TMATC-Zn [ Help ]
Crystallographic data and experimental details
a: 8.987(2) Å [ Help ]
b: 15.503(2) Å [ Help ]
c: 12.258(2) Å [ Help ]
α: 90.0 ° [ Help ]
β: 90.0 ° [ Help ]
γ: 90.0 ° [ Help ]
Volume: 1707.9(5) Å3 [ Help ]
Z: 4 [ Help ]
μ: 7.569 mm-1 [ Help ]
Cell measurement temperature: 286.4(2) K [ Help ]
Crystal system: orthorhombic [ Help ]
Superspace group name (WJJ): P:P m c n:s 1 -1 [ Help ]
Superspace group name: Pmcn(00γ)s00 [ Help ]
Space group name (H-M): P m c n [ Help ]
Modulation dimension: 1 [ 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 |
Measured independent wave vectors: (Show/hide table) [ Help ]
| Wave vector id | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.0 | 0.0 | 0.413 |
Refinement details
Refinement remarks: N-C distances restricted with penalty functions. [ Help ]
Modulation functions description: Displacive modulation:Fourier series. Up to 2nd-order harmonics. [ Help ]
Structure factors calc. details: Gaussian integration [ Help ]
Nb. of observed reflections: 304 [ Help ]
Total nb. of reflections: 475 [ Help ]
R(obs): 0.077 [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom site label | Atom symbol | Symmetry multiplicity | Occupancy | x | y | z | Uiso/equiv | ADP type |
|---|---|---|---|---|---|---|---|---|
| Zn | Zn | 4 | 1.0 | 0.25 | 0.4064(3) | 0.244(5) | 0.048(4) | Uani |
| Cl(1) | Cl | 4 | 1.0 | 0.25 | 0.4051(5) | 0.0655(8) | 0.084(6) | Uani |
| Cl(2) | Cl | 4 | 1.0 | 0.25 | 0.5416(6) | 0.3157(6) | 0.1(7) | Uani |
| Cl(3) | Cl | 8 | 1.0 | 0.0435(10) | 0.3401(4) | 0.305(4) | 0.093(5) | Uani |
| N(1) | N | 4 | 1.0 | 0.25 | 0.0831(23) | 0.1387(25) | 0.16(9) | Uani |
| C(1) | C | 4 | 1.0 | 0.25 | 0.0998(15) | 0.2618(25) | 0.07(3) | Uani |
| C(2) | C | 4 | 1.0 | 0.25 | -0.0045(31) | 0.1121(35) | 0.26(6) | Uani |
| C(5) | C | 8 | 1.0 | 0.373(30) | 0.1399(12) | 0.1082(18) | 0.17(5) | Uani |
| N(2) | N | 4 | 1.0 | 0.25 | 0.8192(21) | 0.4935(21) | 0.09(7) | Uani |
| C(3) | C | 4 | 1.0 | 0.25 | 0.8846(19) | 0.4253(24) | 0.08(5) | Uani |
| C(4) | C | 4 | 1.0 | 0.25 | 0.7344(20) | 0.4483(25) | 0.09(5) | Uani |
| C(6) | C | 8 | 1.0 | 0.3802(25) | 0.8452(13) | 0.5445(18) | 0.14(4) | 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 | 0.0 | 0.0 | 0.413 |
| 2 | 0.0 | 0.0 | 0.826 |
Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Displacement axis | Wave vector code |
|---|---|---|---|
| Znx1 | Zn | x | 1 |
| Zny2 | Zn | y | 2 |
| Znz2 | Zn | z | 2 |
| Cl1x1 | Cl(1) | x | 1 |
| Cl1y2 | Cl(1) | y | 2 |
| Cl1z2 | Cl(1) | z | 2 |
| Cl2x1 | Cl(2) | x | 1 |
| Cl2y2 | Cl(2) | y | 2 |
| Cl2z2 | Cl(2) | z | 2 |
| Cl3x1 | Cl(3) | x | 1 |
| Cl3x2 | Cl(3) | x | 2 |
| Cl3y1 | Cl(3) | y | 1 |
| Cl3y2 | Cl(3) | y | 2 |
| Cl3z1 | Cl(3) | z | 1 |
| Cl3z2 | Cl(3) | z | 2 |
| N1x1 | N(1) | x | 1 |
| N1y2 | N(1) | y | 2 |
| N1z2 | N(1) | z | 2 |
| C1x1 | C(1) | x | 1 |
| C1y2 | C(1) | y | 2 |
| C1z2 | C(1) | z | 2 |
| C2x1 | C(2) | x | 1 |
| C2y2 | C(2) | y | 2 |
| C2z2 | C(2) | z | 2 |
| C5x1 | C(5) | x | 1 |
| C5x2 | C(5) | x | 2 |
| C5y1 | C(5) | y | 1 |
| C5y2 | C(5) | y | 2 |
| C5z1 | C(5) | z | 1 |
| C5z2 | C(5) | z | 2 |
| N2x1 | N(2) | x | 1 |
| N2y2 | N(2) | y | 2 |
| N2z2 | N(2) | z | 2 |
| C3x1 | C(3) | x | 1 |
| C3y2 | C(3) | y | 2 |
| C3z2 | C(3) | z | 2 |
| C4x1 | C(4) | x | 1 |
| C4y2 | C(4) | y | 2 |
| C4z2 | C(4) | z | 2 |
| C6x1 | C(6) | x | 1 |
| C6x2 | C(6) | x | 2 |
| C6y1 | C(6) | y | 1 |
| C6y2 | C(6) | y | 2 |
| C6z1 | C(6) | z | 1 |
| C6z2 | C(6) | z | 2 |
Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| Znx1 | -0.0101(7) | 0.0153(7) |
| Zny2 | 0.0005(3) | 0.0002(4) |
| Znz2 | -0.0004(4) | -0.0001(5) |
| Cl1x1 | 0.0088(14) | 0.0199(13) |
| Cl1y2 | 0.0008(8) | 0.0007(7) |
| Cl1z2 | 0.0008(9) | 0.0009(8) |
| Cl2x1 | -0.0168(15) | 0.0434(15) |
| Cl2y2 | 0.0001(6) | -0.0004(7) |
| Cl2z2 | 0.001(9) | -0.0002(9) |
| Cl3x1 | -0.0111(10) | -0.0026(10) |
| Cl3x2 | 0.0005(10) | -0.0012(11) |
| Cl3y1 | -0.0016(6) | 0.0149(5) |
| Cl3y2 | 0.0011(5) | 0.0001(5) |
| Cl3z1 | -0.0041(6) | -0.0029(6) |
| Cl3z2 | -0.0004(5) | 0.0003(6) |
| N1x1 | 0.0096(58) | 0.0148(58) |
| N1y2 | 0.0013(30) | -0.001(27) |
| N1z2 | -0.0002(34) | -0.0005(32) |
| C1x1 | -0.0078(31) | -0.0031(46) |
| C1y2 | 0.0001(21) | -0.0006(23) |
| C1z2 | 0.0008(32) | -0.0009(33) |
| C2x1 | -0.0023(79) | -0.0319(79) |
| C2y2 | 0.0005(41) | -0.0004(40) |
| C2z2 | -0.0007(48) | 0.0015(46) |
| C5x1 | 0.026(55) | 0.038(50) |
| C5x2 | -0.0027(39) | 0.0043(43) |
| C5y1 | -0.0043(26) | -0.0207(25) |
| C5y2 | 0.0024(18) | -0.0008(17) |
| C5z1 | 0.006(28) | 0.0102(28) |
| C5z2 | -0.002(26) | 0.0014(25) |
| N2x1 | -0.0138(50) | 0.0187(50) |
| N2y2 | 0.0031(29) | -0.0041(27) |
| N2z2 | 0.001(30) | 0.0051(31) |
| C3x1 | 0.0496(52) | -0.0132(51) |
| C3y2 | -0.0007(26) | -0.0047(27) |
| C3z2 | 0.0063(33) | -0.0001(34) |
| C4x1 | -0.0136(46) | -0.0025(45) |
| C4y2 | 0.0073(29) | 0.0056(27) |
| C4z2 | -0.0054(35) | -0.0074(35) |
| C6x1 | -0.0325(42) | 0.017(43) |
| C6x2 | 0.0003(38) | 0.0032(34) |
| C6y1 | -0.0149(20) | 0.0008(21) |
| C6y2 | 0.0036(20) | -0.0008(19) |
| C6z1 | 0.0208(30) | -0.0025(30) |
| C6z2 | -0.0001(25) | 0.0031(24) |