Crystal structure of the commensurately modulated ζ phase of PAMC
Authors:Harris, P.; Larsen, F.K.; Lebech, B.; Achiwa, N.
Journal:Acta Cryst. B 50 676-684 (1994)
DOI:https://doi.org/10.1107/S0108768194003411
B-IncStrDB ID: 52EsfEqW Entry date: 2010-11-08 Last revision: 2022-01-10
PAMC
Chemical data
Structural Formula Sum: C6 H0 Cl4 Mn1 N2 [ Help ]
Formula weight: 296.8 Da [ Help ]
Common Name: PAMC [ Help ]
Crystallographic data and experimental details
a: 7.437(5) Å [ Help ]
b: 7.082(5) Å [ Help ]
c: 13.096(8) Å [ Help ]
α: 105.59(1) ° [ Help ]
β: 90.0 ° [ Help ]
γ: 90.0 ° [ Help ]
Volume: 664.4(8) Å3 [ Help ]
Z: 2 [ Help ]
μ: 1.758 mm-1 [ Help ]
Cell measurement temperature: 8.0 K [ Help ]
Crystal system: monoclinic [ Help ]
Superspace group name (ITC): P 21/b (0 β 0) -1 s [ Help ]
Superspace group name: P21/b(0βγ)0s [ Help ]
Space group name (H-M): P 21/b 1 1 [ 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+x1,1/2-x2,-x3,1/2-x4 |
| 3 | -x1,-x2,-x3,-x4 |
| 4 | 1/2-x1,1/2+x2,x3,1/2+x4 |
Measured independent wave vectors: (Show/hide table) [ Help ]
| Wave vector id | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.0 | 0.3333 | 0.0 |
Refinement details
Refinement remarks: Commensurate structure refined within the superspace formalism. Twinned crystal, 2 components. Reflections with |Fo-Fc|>10σ removed from the refinement. Global phase fixed at t=0. WARNING: The published thermal displacement parameters, Biso, have been converted to Uiso. [ Help ]
Modulation functions description: Displacive modulation:Fourier series. 1st-order harmonics. [ Help ]
Structure factors calc. details: Bessel functions [ Help ]
Nb. of observed reflections: 1652 [ Help ]
R(obs): 0.071 [ Help ]
wR(obs): 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 |
|---|---|---|---|---|---|---|---|---|
| Mn | Mn | 2 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0223(4) | Uiso |
| Cl1 | Cl | 4 | 1.0 | 0.7562(6) | 0.2547(7) | 0.0191(1) | 0.0246(5) | Uiso |
| Cl2 | Cl | 4 | 1.0 | 0.0458(2) | 0.0961(9) | 0.194(1) | 0.0272(6) | Uiso |
| N | N | 4 | 1.0 | -0.0228(6) | 0.427(2) | 0.828(4) | 0.027(1) | Uiso |
| C1 | C | 4 | 1.0 | 0.0766(8) | 0.388(2) | 0.728(5) | 0.024(3) | Uiso |
| C2 | C | 4 | 1.0 | -0.017(1) | 0.303(2) | 0.6337(7) | 0.027(1) | Uiso |
| C3 | C | 4 | 1.0 | 0.09(1) | 0.268(4) | 0.5322(6) | 0.033(3) | Uiso |
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 | 0.3333 | 0.0 |
Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Displacement axis | Wave vector code |
|---|---|---|---|
| Mnx1 | Mn | x | 1 |
| Mny1 | Mn | y | 1 |
| Mnz1 | Mn | 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 |
|---|---|---|
| Mnx1 | 0.0 | -0.0052(6) |
| Mny1 | 0.0 | -0.0058(5) |
| Mnz1 | 0.0 | -0.0125(4) |
| Cl1x1 | -0.001(1) | -0.0067(8) |
| Cl1y1 | 0.0069(4) | -0.0025(9) |
| Cl1z1 | 0.0153(3) | 0.0003(6) |
| Cl2x1 | 0.0(1) | -0.0109(7) |
| Cl2y1 | -0.0296(5) | -0.0108(9) |
| Cl2z1 | 0.0012(7) | -0.01(5) |
| Nx1 | 0.005(3) | 0.002(2) |
| Ny1 | -0.023(2) | 0.02(2) |
| Nz1 | 0.0(2) | 0.005(2) |
| C1x1 | 0.009(3) | -0.012(3) |
| C1y1 | 0.017(3) | -0.031(3) |
| C1z1 | -0.006(2) | -0.005(2) |
| C2x1 | 0.01(3) | -0.055(2) |
| C2y1 | -0.032(2) | 0.072(2) |
| C2z1 | -0.004(2) | 0.0(1) |
| C3x1 | -0.004(4) | -0.052(2) |
| C3y1 | -0.006(2) | -0.009(4) |
| C3z1 | -0.002(2) | -0.004(1) |