Phase transitions in ferroelectric 4-aminopyridinium tetrachloroantimonate(III) - revisited
Authors:Gagor, Anna
Journal:Acta Crystallographica Section B 74 217-225 (2018)
DOI:https://doi.org/10.1107/S2052520618003669
B-IncStrDB ID: 13372Ei2XS4 Entry date: 2018-03-08 Last revision: 2021-12-12
I
Chemical data
Structural Formula Sum: C5 H7 Cl4 N2 Sb1 [ Help ]
Formula weight: 358.7 Da [ Help ]
Crystallographic data and experimental details
Crystal system: monoclinic [ Help ]
Space group name (H-M): C 1 2/c 1 [ Help ]
Space group name (Hall): -C 2yc [ Help ]
Space group nb.: 15 [ Help ]
Symmetry operations of the space group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x,y,z |
| 2 | -x,y,-z+1/2 |
| 3 | -x,-y,-z |
| 4 | x,-y,z+1/2 |
| 5 | x+1/2,y+1/2,z |
| 6 | -x+1/2,y+1/2,-z+1/2 |
| 7 | -x+1/2,-y+1/2,-z |
| 8 | x+1/2,-y+1/2,z+1/2 |
a: 13.4747(4) Å [ Help ]
b: 12.9393(4) Å [ Help ]
c: 7.7611(2) Å [ Help ]
α: 90 ° [ Help ]
β: 123.733(2) ° [ Help ]
γ: 90 ° [ Help ]
Volume: 1125.34(6) Å3 [ Help ]
Z: 4 [ Help ]
Cell measurement temperature: 320.03(16) K [ Help ]
Cell determination reflection Nb.: 5267 [ Help ]
θ(min) for cell determination: 3.2470 ° [ Help ]
θ(max) for cell determination: 29.1660 ° [ Help ]
μ: 3.353 mm-1 [ Help ]
Minimum transmission factor: 0.85221 [ Help ]
Maximum transmission factor: 1.00000 [ Help ]
Absorption correction type: multi-scan [ Help ]
Absorption correction remarks: Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling [ Help ]
Refinement details
Total nb. of reflections: 1419 [ Help ]
Nb. of observed reflections: 1295 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: Fsqd [ Help ]
R(obs): 0.0295 [ Help ]
wR(obs): 0.0944 [ Help ]
R(all): 0.0295 [ Help ]
wR(all): 0.0944 [ Help ]
S(all): 1.95 [ Help ]
S(obs): 1.95 [ Help ]
Nb. of reflections: 1295 [ Help ]
Nb. of parameters: 39 [ Help ]
Number of restraints: 13 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(I)+0.0016I2) [ Help ]
Δ/σ(max): 0.0287 [ Help ]
Δ/σ(mean): 0.0041 [ Help ]
Δρ(max): 0.84 e_Å-3 [ Help ]
Δρ(min): -0.56 e_Å-3 [ Help ]
Extinction method: none [ Help ]
Refinement of hydrogen atoms: constr [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom site label | Atom symbol | x | y | z | ADP type | Uiso/equiv | Symmetry multiplicity | Occupancy | Coords from (d)iffraction or (c)alculated | Coords restraints or constraints | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Sb | Sb | 0.5 | 0.57454(2) | 0.75 | Uani | 0.04426(19) | 4 | 1 | d | ? | ? | ? |
| Cl1 | Cl | 0.37927(11) | 0.70152(10) | 0.4950(2) | Uani | 0.0784(6) | 8 | 1 | d | ? | ? | ? |
| Cl2 | Cl | 0.64928(10) | 0.58102(8) | 0.6295(2) | Uani | 0.0647(5) | 8 | 1 | d | ? | ? | ? |
| Na | N | 0.1597(8) | 0.6524(10) | 0.0512(15) | Uani | 0.099(4) | 8 | 0.5 | d | ? | ? | ? |
| N1a | N | -0.1256(8) | 0.5220(7) | -0.4734(14) | Uani | 0.099(4) | 8 | 0.5 | d | ? | ? | ? |
| C2a | C | -0.0378(9) | 0.4598(7) | -0.3230(17) | Uani | 0.099(4) | 8 | 0.5 | d | ? | ? | ? |
| C3a | C | 0.0607(9) | 0.5040(8) | -0.1533(17) | Uani | 0.099(4) | 8 | 0.5 | d | ? | ? | ? |
| C4a | C | 0.0638(7) | 0.6117(8) | -0.1316(15) | Uani | 0.099(4) | 8 | 0.5 | d | ? | ? | ? |
| C5a | C | -0.0249(9) | 0.6775(7) | -0.2815(18) | Uani | 0.099(4) | 8 | 0.5 | d | ? | ? | ? |
| C6a | C | -0.1179(9) | 0.6290(7) | -0.4571(16) | Uani | 0.099(4) | 8 | 0.5 | d | ? | ? | ? |
| H1n1a | H | -0.187525 | 0.493855 | -0.581753 | Uiso | 0.1183 | 8 | 0.5 | d | ? | ? | ? |
| H1c3a | H | 0.126061 | 0.462108 | -0.051507 | Uiso | 0.1183 | 8 | 0.5 | d | ? | ? | ? |
| H1c5a | H | -0.02161 | 0.751086 | -0.2639 | Uiso | 0.1183 | 8 | 0.5 | d | ? | ? | ? |
| H1c2a | H | -0.0452 | 0.3859 | -0.3362 | Uiso | 0.1183 | 8 | 0.5 | d | ? | ? | ? |
| H1c6a | H | -0.1782 | 0.6703 | -0.5697 | Uiso | 0.1183 | 8 | 0.5 | d | ? | ? | ? |
| H1na | H | 0.2149 | 0.6116 | 0.1444 | Uiso | 0.1183 | 8 | 0.5 | d | ? | ? | ? |
| H2na | H | 0.1647 | 0.7188 | 0.0727 | Uiso | 0.1183 | 8 | 0.5 | d | ? | ? | ? |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| Sb | Sb | 0.0434(2) | 0.0487(2) | 0.0417(2) | 0 | 0.02426(16) | 0 |
| Cl1 | Cl | 0.0731(6) | 0.0751(7) | 0.0876(7) | 0.0245(5) | 0.0450(6) | 0.0343(6) |
| Cl2 | Cl | 0.0505(5) | 0.0800(7) | 0.0650(6) | -0.0007(4) | 0.0330(5) | -0.0027(4) |
| Na | N | 0.104(4) | 0.122(4) | 0.109(4) | -0.030(3) | 0.084(4) | -0.037(3) |
| N1a | N | 0.104(4) | 0.122(4) | 0.109(4) | -0.030(3) | 0.084(4) | -0.037(3) |
| C2a | C | 0.104(4) | 0.122(4) | 0.109(4) | -0.030(3) | 0.084(4) | -0.037(3) |
| C3a | C | 0.104(4) | 0.122(4) | 0.109(4) | -0.030(3) | 0.084(4) | -0.037(3) |
| C4a | C | 0.104(4) | 0.122(4) | 0.109(4) | -0.030(3) | 0.084(4) | -0.037(3) |
| C5a | C | 0.104(4) | 0.122(4) | 0.109(4) | -0.030(3) | 0.084(4) | -0.037(3) |
| C6a | C | 0.104(4) | 0.122(4) | 0.109(4) | -0.030(3) | 0.084(4) | -0.037(3) |
II
Chemical data
Structural Formula Sum: C5 H7 Cl4 N2 Sb1 [ Help ]
Formula weight: 358.69 Da [ Help ]
Crystallographic data and experimental details
Crystal system: monoclinic [ Help ]
Superspace group name: C2/c(0β0)s0 [ Help ]
Symmetry operations of the superspace group: (Show/hide table) [ Help ]
| 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: 13.3923 Å [ Help ]
b: 12.815 Å [ Help ]
c: 7.8256 Å [ Help ]
α: 90 ° [ Help ]
β: 123.735 ° [ Help ]
γ: 90 ° [ Help ]
Volume: 1116.899 Å3 [ Help ]
Modulation dimension: 1 [ Help ]
Measured independent wave vectors: (Show/hide table) [ Help ]
| Wave vector id | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.000000 | 0.586000 | 0.000000 |
Z: 4 [ Help ]
Cell determination reflection Nb.: 9808 [ Help ]
θ(min) for cell determination: 3.2460 ° [ Help ]
θ(max) for cell determination: 29.1240 ° [ Help ]
Cell measurement temperature: 290.00(11) K [ Help ]
μ: 3.378 mm-1 [ Help ]
Minimum transmission factor: 0.83997 [ Help ]
Maximum transmission factor: 1.00000 [ Help ]
Absorption correction type: multi-scan [ Help ]
Absorption correction remarks: Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling [ Help ]
Refinement details
Total nb. of reflections: 4209 [ Help ]
Nb. of observed reflections: 2539 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: Fsqd [ Help ]
R(obs): 0.0274 [ Help ]
wR(obs): 0.0945 [ Help ]
R(all): 0.0274 [ Help ]
wR(all): 0.0945 [ Help ]
S(all): 1.82 [ Help ]
S(obs): 1.82 [ Help ]
Nb. of reflections: 2539 [ Help ]
Nb. of parameters: 133 [ Help ]
Number of constraints: 28 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(I)+0.0016I2) [ Help ]
Refinement of hydrogen atoms: constr [ Help ]
Δ/σ(max): 0.0491 [ Help ]
Δ/σ(mean): 0.0087 [ Help ]
Δρ(max): 0.52 e_Å-3 [ Help ]
Δρ(min): -0.71 e_Å-3 [ Help ]
Extinction method: none [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom site label | Atom symbol | x | y | z | ADP type | Uiso/equiv | Symmetry multiplicity | Occupancy | Coords from (d)iffraction or (c)alculated | Coords restraints or constraints | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Sb1 | Sb | 0.5 | 0.573560(18) | 0.75 | Uani | 0.03484(16) | 4 | 1 | d | ? | ? | ? |
| Cl2 | Cl | 0.37993(7) | 0.70182(7) | 0.49724(13) | Uani | 0.0598(4) | 8 | 1 | d | ? | ? | ? |
| Cl3 | Cl | 0.65132(7) | 0.58010(6) | 0.63310(14) | Uani | 0.0515(4) | 8 | 1 | d | ? | ? | ? |
| Naa | N | 0.1529(8) | 0.6567(7) | 0.0376(13) | Uani | 0.075(3) | 8 | 0.5 | d | ? | ? | ? |
| C3aa | C | -0.0255(10) | 0.6792(10) | -0.2875(17) | Uani | 0.053(4) | 8 | 0.5 | d | ? | ? | ? |
| C2aa | C | -0.1162(12) | 0.6301(14) | -0.455(2) | Uani | 0.083(5) | 8 | 0.4964 | d | ? | ? | ? |
| N1aa | N | -0.1272(13) | 0.5277(13) | -0.477(2) | Uani | 0.101(4) | 8 | 0.5 | d | ? | ? | ? |
| C6aa | C | -0.0440(15) | 0.4658(11) | -0.327(3) | Uani | 0.083(5) | 8 | 0.5 | d | ? | ? | ? |
| C5aa | C | 0.0521(13) | 0.5063(9) | -0.151(2) | Uani | 0.067(4) | 8 | 0.5 | d | ? | ? | ? |
| C4aa | C | 0.0613(10) | 0.6123(7) | -0.1310(17) | Uani | 0.052(3) | 8 | 0.5 | d | ? | ? | ? |
| H1naa | H | 0.201224 | 0.618743 | 0.144936 | Uiso | 0.0896 | 8 | 0.5 | d | ? | ? | ? |
| H2naa | H | 0.164406 | 0.723652 | 0.040527 | Uiso | 0.0896 | 8 | 0.5 | d | ? | ? | ? |
| H1c3aa | H | -0.020035 | 0.753805 | -0.275539 | Uiso | 0.0641 | 8 | 0.5 | d | ? | ? | ? |
| H1c2aa | H | -0.177153 | 0.672471 | -0.564569 | Uiso | 0.0996 | 8 | 0.5 | d | ? | ? | ? |
| H1c6aa | H | -0.052276 | 0.391434 | -0.344508 | Uiso | 0.1 | 8 | 0.5 | d | ? | ? | ? |
| H1c5aa | H | 0.111394 | 0.461602 | -0.043598 | Uiso | 0.0806 | 8 | 0.5 | d | ? | ? | ? |
| H1n1aa | H | -0.187995 | 0.500705 | -0.589147 | Uiso | 0.1208 | 8 | 0.5 | d | ? | ? | ? |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| Sb1 | Sb | 0.03412(19) | 0.0376(2) | 0.03173(19) | 0 | 0.01759(14) | 0 |
| Cl2 | Cl | 0.0560(5) | 0.0570(5) | 0.0613(5) | 0.0162(3) | 0.0294(4) | 0.0223(4) |
| Cl3 | Cl | 0.0419(4) | 0.0597(5) | 0.0528(5) | -0.0001(3) | 0.0262(4) | -0.0026(3) |
| Naa | N | 0.061(3) | 0.092(4) | 0.065(3) | -0.005(3) | 0.031(3) | -0.016(3) |
| C3aa | C | 0.056(4) | 0.063(4) | 0.049(4) | 0.000(2) | 0.034(3) | 0.002(2) |
| C2aa | C | 0.077(5) | 0.120(6) | 0.072(5) | 0.000(5) | 0.053(5) | -0.014(5) |
| N1aa | N | 0.057(4) | 0.194(8) | 0.065(4) | -0.051(4) | 0.043(3) | -0.063(4) |
| C6aa | C | 0.108(6) | 0.085(5) | 0.102(5) | -0.029(5) | 0.086(5) | -0.025(5) |
| C5aa | C | 0.089(4) | 0.046(3) | 0.084(4) | 0.000(3) | 0.059(4) | -0.008(3) |
| C4aa | C | 0.054(3) | 0.059(3) | 0.058(3) | -0.002(3) | 0.041(3) | -0.006(3) |
Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): (Show/hide table) [ Help ]
| Wave vector code | q_1 |
|---|---|
| 1 | 1 |
Table: (Show/hide table) [ Help ]
| _jana_atom_site_occ_Fourier_absolute_site_label | _jana_atom_site_occ_Fourier_absolute |
|---|---|
| Naa | 1 |
| C3aa | 1 |
| C2aa | 1 |
| N1aa | 1 |
| C6aa | 1 |
| C5aa | 1 |
| C4aa | 1 |
| H1naa | 1 |
| H2naa | 1 |
| H1c3aa | 1 |
| H1c2aa | 1 |
| H1c6aa | 1 |
| H1c5aa | 1 |
| H1n1aa | 1 |
Definition of the occupation Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Wave vector code |
|---|---|---|
| Naao1 | Naa | 1 |
| C3aao1 | C3aa | 1 |
| C2aao1 | C2aa | 1 |
| N1aao1 | N1aa | 1 |
| C6aao1 | C6aa | 1 |
| C5aao1 | C5aa | 1 |
| C4aao1 | C4aa | 1 |
| H1naao1 | H1naa | 1 |
| H2naao1 | H2naa | 1 |
| H1c3aao1 | H1c3aa | 1 |
| H1c2aao1 | H1c2aa | 1 |
| H1c6aao1 | H1c6aa | 1 |
| H1c5aao1 | H1c5aa | 1 |
| H1n1aao1 | H1n1aa | 1 |
Occupation Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| Naao1 | 0.4471 | 0.7315 |
| C3aao1 | 0.3851 | 0.7659 |
| C2aao1 | 0.5165 | 0.6843 |
| N1aao1 | 0.732 | 0.4462 |
| C6aao1 | 0.814 | 0.2691 |
| C5aao1 | 0.765 | 0.387 |
| C4aao1 | 0.5602 | 0.649 |
| H1naao1 | 0.5446 | 0.6621 |
| H2naao1 | 0.255 | 0.8185 |
| H1c3aao1 | 0.1628 | 0.8417 |
| H1c2aao1 | 0.4038 | 0.7562 |
| H1c6aao1 | 0.8564 | 0.039 |
| H1c5aao1 | 0.818 | 0.2565 |
| H1n1aao1 | 0.7727 | 0.3713 |
Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Displacement axis | Wave vector code |
|---|---|---|---|
| Sb1x1 | Sb1 | x | 1 |
| Sb1y1 | Sb1 | y | 1 |
| Sb1z1 | Sb1 | z | 1 |
| Cl2x1 | Cl2 | x | 1 |
| Cl2y1 | Cl2 | y | 1 |
| Cl2z1 | Cl2 | z | 1 |
| Cl3x1 | Cl3 | x | 1 |
| Cl3y1 | Cl3 | y | 1 |
| Cl3z1 | Cl3 | z | 1 |
| Naax1 | Naa | x | 1 |
| Naay1 | Naa | y | 1 |
| Naaz1 | Naa | z | 1 |
| C3aax1 | C3aa | x | 1 |
| C3aay1 | C3aa | y | 1 |
| C3aaz1 | C3aa | z | 1 |
| C2aax1 | C2aa | x | 1 |
| C2aay1 | C2aa | y | 1 |
| C2aaz1 | C2aa | z | 1 |
| N1aax1 | N1aa | x | 1 |
| N1aay1 | N1aa | y | 1 |
| N1aaz1 | N1aa | z | 1 |
| C6aax1 | C6aa | x | 1 |
| C6aay1 | C6aa | y | 1 |
| C6aaz1 | C6aa | z | 1 |
| C5aax1 | C5aa | x | 1 |
| C5aay1 | C5aa | y | 1 |
| C5aaz1 | C5aa | z | 1 |
| C4aax1 | C4aa | x | 1 |
| C4aay1 | C4aa | y | 1 |
| C4aaz1 | C4aa | z | 1 |
| H1naax1 | H1naa | x | 1 |
| H1naay1 | H1naa | y | 1 |
| H1naaz1 | H1naa | z | 1 |
| H2naax1 | H2naa | x | 1 |
| H2naay1 | H2naa | y | 1 |
| H2naaz1 | H2naa | z | 1 |
| H1c3aax1 | H1c3aa | x | 1 |
| H1c3aay1 | H1c3aa | y | 1 |
| H1c3aaz1 | H1c3aa | z | 1 |
| H1c2aax1 | H1c2aa | x | 1 |
| H1c2aay1 | H1c2aa | y | 1 |
| H1c2aaz1 | H1c2aa | z | 1 |
| H1c6aax1 | H1c6aa | x | 1 |
| H1c6aay1 | H1c6aa | y | 1 |
| H1c6aaz1 | H1c6aa | z | 1 |
| H1c5aax1 | H1c5aa | x | 1 |
| H1c5aay1 | H1c5aa | y | 1 |
| H1c5aaz1 | H1c5aa | z | 1 |
| H1n1aax1 | H1n1aa | x | 1 |
| H1n1aay1 | H1n1aa | y | 1 |
| H1n1aaz1 | H1n1aa | z | 1 |
Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| Sb1x1 | 0.00266(2) | 0.01535(3) |
| Sb1y1 | 0 | 0 |
| Sb1z1 | 0.00010(3) | 0.02229(5) |
| Cl2x1 | -0.00205(8) | 0.02215(9) |
| Cl2y1 | -0.00081(6) | 0.00825(6) |
| Cl2z1 | -0.01454(13) | 0.03541(15) |
| Cl3x1 | 0.00193(6) | 0.01413(8) |
| Cl3y1 | -0.00741(6) | 0.00486(6) |
| Cl3z1 | 0.00009(10) | 0.01498(12) |
| Naax1 | -0.0036(11) | 0.0161(14) |
| Naay1 | -0.0104(10) | -0.0045(14) |
| Naaz1 | -0.0008(13) | 0.0215(17) |
| C3aax1 | -0.0028(16) | 0.017(2) |
| C3aay1 | 0.0014(15) | 0.000(2) |
| C3aaz1 | -0.0010(17) | 0.021(2) |
| C2aax1 | -0.003(2) | 0.017(2) |
| C2aay1 | 0.0077(18) | 0.002(3) |
| C2aaz1 | -0.003(2) | 0.019(3) |
| N1aax1 | -0.003(2) | 0.018(3) |
| N1aay1 | 0.009(2) | -0.001(2) |
| N1aaz1 | -0.008(3) | 0.020(3) |
| C6aax1 | -0.004(2) | 0.020(2) |
| C6aay1 | 0.0025(17) | -0.0014(18) |
| C6aaz1 | -0.010(3) | 0.024(3) |
| C5aax1 | -0.0045(17) | 0.0181(19) |
| C5aay1 | -0.0041(13) | 0.0003(15) |
| C5aaz1 | -0.008(2) | 0.021(2) |
| C4aax1 | -0.0036(13) | 0.0163(16) |
| C4aay1 | -0.0046(11) | -0.0014(15) |
| C4aaz1 | -0.0030(13) | 0.0197(17) |
| H1naax1 | -0.0043(11) | 0.0157(13) |
| H1naay1 | -0.0147(10) | -0.0039(14) |
| H1naaz1 | -0.0020(15) | 0.0205(19) |
| H2naax1 | -0.0034(12) | 0.0175(15) |
| H2naay1 | -0.0094(11) | -0.0071(14) |
| H2naaz1 | 0.0006(16) | 0.026(2) |
| H1c3aax1 | -0.0033(18) | 0.019(2) |
| H1c3aay1 | 0.0010(15) | 0.0002(19) |
| H1c3aaz1 | 0.000(2) | 0.026(2) |
| H1c2aax1 | -0.002(2) | 0.018(3) |
| H1c2aay1 | 0.011(2) | 0.005(3) |
| H1c2aaz1 | -0.002(3) | 0.020(3) |
| H1c6aax1 | -0.003(3) | 0.023(3) |
| H1c6aay1 | 0.0025(19) | -0.0024(17) |
| H1c6aaz1 | -0.011(4) | 0.031(4) |
| H1c5aax1 | -0.0047(18) | 0.0198(19) |
| H1c5aay1 | -0.0079(12) | 0.0024(13) |
| H1c5aaz1 | -0.009(3) | 0.024(3) |
| H1n1aax1 | -0.003(3) | 0.019(3) |
| H1n1aay1 | 0.013(2) | -0.003(3) |
| H1n1aaz1 | -0.010(3) | 0.021(4) |
Definition of the ADP Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Tensor element | Wave vector code |
|---|---|---|---|
| Sb1U111 | Sb1 | U11 | 1 |
| Sb1U221 | Sb1 | U22 | 1 |
| Sb1U331 | Sb1 | U33 | 1 |
| Sb1U121 | Sb1 | U12 | 1 |
| Sb1U131 | Sb1 | U13 | 1 |
| Sb1U231 | Sb1 | U23 | 1 |
| Cl2U111 | Cl2 | U11 | 1 |
| Cl2U221 | Cl2 | U22 | 1 |
| Cl2U331 | Cl2 | U33 | 1 |
| Cl2U121 | Cl2 | U12 | 1 |
| Cl2U131 | Cl2 | U13 | 1 |
| Cl2U231 | Cl2 | U23 | 1 |
ADP Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| Sb1U111 | 0 | 0 |
| Sb1U221 | 0 | 0 |
| Sb1U331 | 0 | 0 |
| Sb1U121 | 0.00002(11) | 0.00100(12) |
| Sb1U131 | 0 | 0 |
| Sb1U231 | 0.00096(11) | 0.00157(11) |
| Cl2U111 | 0.0014(5) | 0.0018(6) |
| Cl2U221 | -0.0063(5) | 0.0002(5) |
| Cl2U331 | -0.0029(6) | 0.0048(6) |
| Cl2U121 | -0.0054(4) | 0.0025(5) |
| Cl2U131 | -0.0014(5) | 0.0036(5) |
| Cl2U231 | -0.0034(4) | 0.0047(5) |
III
Chemical data
Structural Formula Sum: C5 H7 Cl4 N2 Sb1 [ Help ]
Formula weight: 358.69 Da [ Help ]
Crystallographic data and experimental details
Crystal system: monoclinic [ Help ]
Superspace group name: Cc(0β0)0 [ Help ]
Symmetry operations of the superspace group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x1,x2,x3,x4 |
| 2 | x1,-x2,x3+1/2,-x4 |
| 3 | x1+1/2,x2+1/2,x3,x4 |
| 4 | x1+1/2,-x2+1/2,x3+1/2,-x4 |
a: 13.33(2) Å [ Help ]
b: 12.690(9) Å [ Help ]
c: 7.87(2) Å [ Help ]
α: 90 ° [ Help ]
β: 123.8(2) ° [ Help ]
γ: 90 ° [ Help ]
Volume: 1106(3) Å3 [ Help ]
Modulation dimension: 1 [ Help ]
Measured independent wave vectors: (Show/hide table) [ Help ]
| Wave vector id | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.000000 | 0.666667 | 0.000000 |
Z: 4 [ Help ]
Cell measurement temperature: 260.00(12) K [ Help ]
Cell determination reflection Nb.: 11628 [ Help ]
θ(min) for cell determination: 3.2330 ° [ Help ]
θ(max) for cell determination: 29.1280 ° [ Help ]
μ: 3.417 mm-1 [ Help ]
Minimum transmission factor: 0.85784 [ Help ]
Maximum transmission factor: 1.00000 [ Help ]
Absorption correction type: multi-scan [ Help ]
Absorption correction remarks: Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling [ Help ]
Refinement details
Total nb. of reflections: 7836 [ Help ]
Nb. of observed reflections: 5379 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: Fsqd [ Help ]
R(obs): 0.0362 [ Help ]
wR(obs): 0.1205 [ Help ]
R(all): 0.0362 [ Help ]
wR(all): 0.1205 [ Help ]
S(all): 2.26 [ Help ]
S(obs): 2.26 [ Help ]
Nb. of reflections: 5379 [ Help ]
Nb. of parameters: 151 [ Help ]
Number of restraints: 20 [ Help ]
Number of constraints: 3 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(I)+0.0016I2) [ Help ]
Refinement of hydrogen atoms: constr [ Help ]
Δ/σ(max): 0.0294 [ Help ]
Δ/σ(mean): 0.0577 [ Help ]
Δρ(max): 1.06 e_Å-3 [ Help ]
Δρ(min): -0.84 e_Å-3 [ Help ]
Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]
Extinction coefficient: -320(140) [ Help ]
Absolute structure remarks: 2585 of Friedel pairs used in the refinement [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom site label | Atom symbol | x | y | z | ADP type | Uiso/equiv | Symmetry multiplicity | Occupancy | Coords from (d)iffraction or (c)alculated | Coords restraints or constraints | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Sb | Sb | 0.52316(3) | 0.572651(17) | 0.71584(4) | Uani | 0.02826(14) | 4 | 1 | d | ? | ? | ? |
| Cl1a | Cl | 0.40429(13) | 0.70193(12) | 0.4637(2) | Uani | 0.0465(7) | 4 | 1 | d | ? | ? | ? |
| Cl1b | Cl | 0.64468(13) | 0.70128(12) | 0.96745(19) | Uani | 0.0461(7) | 4 | 1 | d | ? | ? | ? |
| Cl2a | Cl | 0.67566(14) | 0.58027(12) | 0.5982(2) | Uani | 0.0379(11) | 4 | 1 | d | ? | ? | ? |
| Cl2b | Cl | 0.37023(16) | 0.57969(13) | 0.8267(2) | Uani | 0.0459(13) | 4 | 1 | d | ? | ? | ? |
| Naa | N | 0.1844(3) | 0.6582(4) | 0.0154(4) | Uani | 0.0640(16) | 4 | 0.6 | d | ? | ? | ? |
| C5aa | C | 0.0097(8) | 0.6799(7) | -0.3078(11) | Uani | 0.0640(16) | 4 | 0.6 | d | ? | ? | ? |
| C6aa | C | -0.0853(8) | 0.6322(7) | -0.4842(11) | Uani | 0.0640(16) | 4 | 0.6 | d | ? | ? | ? |
| N1aa | N | -0.0941(7) | 0.5242(7) | -0.5028(10) | Uani | 0.0640(16) | 4 | 0.6 | d | ? | ? | ? |
| C2aa | C | -0.0109(7) | 0.4600(8) | -0.3501(10) | Uani | 0.0640(16) | 4 | 0.6 | d | ? | ? | ? |
| C3aa | C | 0.0875(7) | 0.4988(6) | -0.1713(11) | Uani | 0.0640(16) | 4 | 0.6 | d | ? | ? | ? |
| C4aa | C | 0.0919(4) | 0.6073(4) | -0.1607(5) | Uani | 0.0640(16) | 4 | 0.6 | d | ? | ? | ? |
| H1a | H | 0.188291 | 0.726659 | 0.01968 | Uiso | 0.0768 | 4 | 0.6 | d | ? | ? | ? |
| H2a | H | 0.238129 | 0.621355 | 0.120581 | Uiso | 0.0768 | 4 | 0.6 | d | ? | ? | ? |
| H1c5aa | H | 0.018135 | 0.754821 | -0.288552 | Uiso | 0.0768 | 4 | 0.6 | d | ? | ? | ? |
| H1c6aa | H | -0.14542 | 0.675304 | -0.594509 | Uiso | 0.0768 | 4 | 0.6 | d | ? | ? | ? |
| H1c2aa | H | -0.021417 | 0.385092 | -0.367974 | Uiso | 0.0768 | 4 | 0.6 | d | ? | ? | ? |
| H1c3aa | H | 0.147671 | 0.454415 | -0.063794 | Uiso | 0.0768 | 4 | 0.6 | d | ? | ? | ? |
| H1n1aa | H | -0.154208 | 0.496296 | -0.614633 | Uiso | 0.0768 | 4 | 0.6 | d | ? | ? | ? |
| Nba | N | -0.1268(4) | 0.6204(4) | -0.5880(4) | Uani | 0.062(2) | 4 | 0.4 | d | ? | ? | ? |
| C5ba | C | 0.0321(10) | 0.6931(6) | -0.2608(11) | Uani | 0.062(2) | 4 | 0.4 | d | ? | ? | ? |
| C6ba | C | 0.1268(9) | 0.6775(7) | -0.0632(11) | Uani | 0.062(2) | 4 | 0.4 | d | ? | ? | ? |
| N1ba | N | 0.1653(7) | 0.5763(7) | 0.0011(10) | Uani | 0.062(2) | 4 | 0.4 | d | ? | ? | ? |
| C2ba | C | 0.1023(8) | 0.4898(7) | -0.1188(11) | Uani | 0.062(2) | 4 | 0.4 | d | ? | ? | ? |
| C3ba | C | 0.0027(8) | 0.5065(6) | -0.3155(11) | Uani | 0.062(2) | 4 | 0.4 | d | ? | ? | ? |
| C4ba | C | -0.0251(4) | 0.6083(5) | -0.3877(6) | Uani | 0.062(2) | 4 | 0.4 | d | ? | ? | ? |
| H1ba | H | -0.140533 | 0.680443 | -0.650729 | Uiso | 0.0745 | 4 | 0.4 | d | ? | ? | ? |
| H2ba | H | -0.176189 | 0.567897 | -0.649548 | Uiso | 0.0745 | 4 | 0.4 | d | ? | ? | ? |
| H1n1ba | H | 0.231314 | 0.566144 | 0.120866 | Uiso | 0.0745 | 4 | 0.4 | d | ? | ? | ? |
| H1c5ba | H | 0.005402 | 0.763388 | -0.311052 | Uiso | 0.0745 | 4 | 0.4 | d | ? | ? | ? |
| H1c4ba | H | 0.16552 | 0.735979 | 0.028287 | Uiso | 0.0745 | 4 | 0.4 | d | ? | ? | ? |
| H1c2ba | H | 0.127171 | 0.41963 | -0.066396 | Uiso | 0.0745 | 4 | 0.4 | d | ? | ? | ? |
| H1c3ba | H | -0.045686 | 0.448493 | -0.399565 | Uiso | 0.0745 | 4 | 0.4 | d | ? | ? | ? |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| Sb | Sb | 0.02837(16) | 0.02888(18) | 0.02555(16) | -0.0003(2) | 0.01376(12) | 0.0001(2) |
| Cl1a | Cl | 0.0442(7) | 0.0430(9) | 0.0463(8) | 0.0121(7) | 0.0214(6) | 0.0183(7) |
| Cl1b | Cl | 0.0446(7) | 0.0436(9) | 0.0434(8) | -0.0125(7) | 0.0203(6) | -0.0108(7) |
| Cl2a | Cl | 0.0287(10) | 0.0424(12) | 0.0391(14) | 0.0020(6) | 0.0166(10) | -0.0004(7) |
| Cl2b | Cl | 0.0414(13) | 0.0505(14) | 0.0484(16) | 0.0013(7) | 0.0265(12) | 0.0028(8) |
| Naa | N | 0.0558(18) | 0.090(2) | 0.0585(17) | -0.0149(16) | 0.0395(14) | -0.0240(15) |
| C5aa | C | 0.0558(18) | 0.090(2) | 0.0585(17) | -0.0149(16) | 0.0395(14) | -0.0240(15) |
| C6aa | C | 0.0558(18) | 0.090(2) | 0.0585(17) | -0.0149(16) | 0.0395(14) | -0.0240(15) |
| N1aa | N | 0.0558(18) | 0.090(2) | 0.0585(17) | -0.0149(16) | 0.0395(14) | -0.0240(15) |
| C2aa | C | 0.0558(18) | 0.090(2) | 0.0585(17) | -0.0149(16) | 0.0395(14) | -0.0240(15) |
| C3aa | C | 0.0558(18) | 0.090(2) | 0.0585(17) | -0.0149(16) | 0.0395(14) | -0.0240(15) |
| C4aa | C | 0.0558(18) | 0.090(2) | 0.0585(17) | -0.0149(16) | 0.0395(14) | -0.0240(15) |
| Nba | N | 0.070(2) | 0.0538(19) | 0.072(2) | -0.0040(18) | 0.045(2) | -0.0024(19) |
| C5ba | C | 0.070(2) | 0.0538(19) | 0.072(2) | -0.0040(18) | 0.045(2) | -0.0024(19) |
| C6ba | C | 0.070(2) | 0.0538(19) | 0.072(2) | -0.0040(18) | 0.045(2) | -0.0024(19) |
| N1ba | N | 0.070(2) | 0.0538(19) | 0.072(2) | -0.0040(18) | 0.045(2) | -0.0024(19) |
| C2ba | C | 0.070(2) | 0.0538(19) | 0.072(2) | -0.0040(18) | 0.045(2) | -0.0024(19) |
| C3ba | C | 0.070(2) | 0.0538(19) | 0.072(2) | -0.0040(18) | 0.045(2) | -0.0024(19) |
| C4ba | C | 0.070(2) | 0.0538(19) | 0.072(2) | -0.0040(18) | 0.045(2) | -0.0024(19) |
Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): (Show/hide table) [ Help ]
| Wave vector code | q_1 |
|---|---|
| 1 | 1 |
Occupation crenel coefficients: (Show/hide table) [ Help ]
| Atom site label | Center (x0) | Width |
|---|---|---|
| Naa | 0.917 | 0.6 |
| C5aa | 0.9315 | 0.6 |
| C6aa | 0.8997 | 0.6 |
| N1aa | 0.8277 | 0.6 |
| C2aa | 0.7849 | 0.6 |
| C3aa | 0.8108 | 0.6 |
| C4aa | 0.8831 | 0.6 |
| H1a | 0.9627 | 0.6 |
| H2a | 0.8925 | 0.6 |
| H1c5aa | 0.9814 | 0.6 |
| H1c6aa | 0.9284 | 0.6 |
| H1c2aa | 0.735 | 0.6 |
| H1c3aa | 0.7812 | 0.6 |
| H1n1aa | 0.8091 | 0.6 |
| Nba | 0.3959 | 0.4 |
| C5ba | 0.4444 | 0.4 |
| C6ba | 0.434 | 0.4 |
| N1ba | 0.3666 | 0.4 |
| C2ba | 0.3089 | 0.4 |
| C3ba | 0.32 | 0.4 |
| C4ba | 0.3878 | 0.4 |
| H1ba | 0.436 | 0.4 |
| H2ba | 0.3609 | 0.4 |
| H1n1ba | 0.3598 | 0.4 |
| H1c5ba | 0.4913 | 0.4 |
| H1c4ba | 0.473 | 0.4 |
| H1c2ba | 0.2621 | 0.4 |
| H1c3ba | 0.2813 | 0.4 |
Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Displacement axis | Wave vector code |
|---|---|---|---|
| Sbx1 | Sb | x | 1 |
| Sby1 | Sb | y | 1 |
| Sbz1 | Sb | z | 1 |
| Cl1ax1 | Cl1a | x | 1 |
| Cl1ay1 | Cl1a | y | 1 |
| Cl1az1 | Cl1a | z | 1 |
| Cl1bx1 | Cl1b | x | 1 |
| Cl1by1 | Cl1b | y | 1 |
| Cl1bz1 | Cl1b | z | 1 |
| Cl2ax1 | Cl2a | x | 1 |
| Cl2ay1 | Cl2a | y | 1 |
| Cl2az1 | Cl2a | z | 1 |
| Cl2bx1 | Cl2b | x | 1 |
| Cl2by1 | Cl2b | y | 1 |
| Cl2bz1 | Cl2b | z | 1 |
Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| Sbx1 | 0.01930(3) | -0.00445(3) |
| Sby1 | 0.00005(4) | 0.00173(4) |
| Sbz1 | 0.02547(4) | -0.00105(4) |
| Cl1ax1 | 0.02961(18) | 0.00228(13) |
| Cl1ay1 | 0.01211(13) | 0.00306(11) |
| Cl1az1 | 0.0449(3) | 0.0200(2) |
| Cl1bx1 | 0.03038(19) | 0.00158(13) |
| Cl1by1 | -0.01181(13) | 0.00144(11) |
| Cl1bz1 | 0.0423(3) | 0.0155(2) |
| Cl2ax1 | 0.01633(17) | -0.00343(13) |
| Cl2ay1 | 0.00468(11) | 0.01230(14) |
| Cl2az1 | 0.0142(3) | 0.0008(2) |
| Cl2bx1 | 0.0188(2) | -0.00421(14) |
| Cl2by1 | -0.00700(13) | -0.00898(14) |
| Cl2bz1 | 0.0180(3) | 0.0008(2) |
Displacive (translational) Legendre coefficients: (Show/hide table) [ Help ]
| Atom site label | Displacement axis | Polynomial order | Polynomial coeff. |
|---|---|---|---|
| Naa | x | 1 | 0.009340(15) |
| Naa | y | 1 | 0.002450(14) |
| Naa | z | 1 | 0.02959(2) |
| Naa | x | 2 | 0.01601(6) |
| Naa | y | 2 | 0.03283(6) |
| Naa | z | 2 | -0.04430(10) |
| C5aa | x | 1 | 0.01709(4) |
| C5aa | y | 1 | 0.01016(3) |
| C5aa | z | 1 | 0.01927(7) |
| C5aa | x | 2 | -0.0162(3) |
| C5aa | y | 2 | -0.0365(2) |
| C5aa | z | 2 | -0.0324(4) |
| C6aa | x | 1 | 0.01908(10) |
| C6aa | y | 1 | 0.02715(7) |
| C6aa | z | 1 | 0.01221(14) |
| C6aa | x | 2 | -0.0026(3) |
| C6aa | y | 2 | -0.0700(2) |
| C6aa | z | 2 | 0.0116(4) |
| N1aa | x | 1 | -0.0138(2) |
| N1aa | y | 1 | 0.05737(13) |
| N1aa | z | 1 | -0.0345(3) |
| N1aa | x | 2 | 0.0415(2) |
| N1aa | y | 2 | -0.05378(13) |
| N1aa | z | 2 | 0.0632(3) |
| C2aa | x | 1 | -0.0587(3) |
| C2aa | y | 1 | 0.04215(16) |
| C2aa | z | 1 | -0.0678(3) |
| C2aa | x | 2 | 0.05603(16) |
| C2aa | y | 2 | -0.01860(9) |
| C2aa | z | 2 | 0.0671(2) |
| C3aa | x | 1 | -0.0458(2) |
| C3aa | y | 1 | 0.01005(15) |
| C3aa | z | 1 | -0.0267(3) |
| C3aa | x | 2 | 0.05947(16) |
| C3aa | y | 2 | 0.00105(12) |
| C3aa | z | 2 | 0.0535(2) |
| C4aa | x | 1 | 0.00340(5) |
| C4aa | y | 1 | 0.00883(4) |
| C4aa | z | 1 | 0.02099(7) |
| C4aa | x | 2 | 0.02852(10) |
| C4aa | y | 2 | -0.00173(9) |
| C4aa | z | 2 | 0.00185(15) |
| H1a | x | 1 | 0.0101 |
| H1a | y | 1 | 0.0118 |
| H1a | z | 1 | 0.0102 |
| H1a | x | 2 | -0.0183 |
| H1a | y | 2 | 0.0322 |
| H1a | z | 2 | -0.0902 |
| H2a | x | 1 | -0.0023 |
| H2a | y | 1 | -0.0092 |
| H2a | z | 1 | 0.0336 |
| H2a | x | 2 | 0.0399 |
| H2a | y | 2 | 0.0533 |
| H2a | z | 2 | -0.026 |
| H1c5aa | x | 1 | 0.0037 |
| H1c5aa | y | 1 | -0.0007 |
| H1c5aa | z | 1 | -0.0028 |
| H1c5aa | x | 2 | -0.0525 |
| H1c5aa | y | 2 | -0.0344 |
| H1c5aa | z | 2 | -0.0786 |
| H1c6aa | x | 1 | 0.0224 |
| H1c6aa | y | 1 | 0.0162 |
| H1c6aa | z | 1 | 0.0132 |
| H1c6aa | x | 2 | -0.0328 |
| H1c6aa | y | 2 | -0.0973 |
| H1c6aa | z | 2 | -0.0059 |
| H1c2aa | x | 1 | -0.1052 |
| H1c2aa | y | 1 | 0.0498 |
| H1c2aa | z | 1 | -0.1278 |
| H1c2aa | x | 2 | 0.0435 |
| H1c2aa | y | 2 | -0.0057 |
| H1c2aa | z | 2 | 0.0551 |
| H1c3aa | x | 1 | -0.08 |
| H1c3aa | y | 1 | -0.0103 |
| H1c3aa | z | 1 | -0.0479 |
| H1c3aa | x | 2 | 0.063 |
| H1c3aa | y | 2 | 0.0154 |
| H1c3aa | z | 2 | 0.0577 |
| H1n1aa | x | 1 | -0.0216 |
| H1n1aa | y | 1 | 0.0809 |
| H1n1aa | z | 1 | -0.0611 |
| H1n1aa | x | 2 | 0.0439 |
| H1n1aa | y | 2 | -0.0627 |
| H1n1aa | z | 2 | 0.0745 |
| Nba | x | 1 | 0.00306(3) |
| Nba | y | 1 | -0.05298(4) |
| Nba | z | 1 | 0.02394(7) |
| Nba | x | 2 | 0.05119(4) |
| Nba | y | 2 | -0.05253(4) |
| Nba | z | 2 | 0.04540(10) |
| C5ba | x | 1 | -0.00421(11) |
| C5ba | y | 1 | -0.00663(18) |
| C5ba | z | 1 | -0.0084(3) |
| C5ba | x | 2 | 0.00740(17) |
| C5ba | y | 2 | 0.0161(2) |
| C5ba | z | 2 | 0.0162(4) |
| C6ba | x | 1 | -0.00559(14) |
| C6ba | y | 1 | 0.02633(17) |
| C6ba | z | 1 | 0.0040(4) |
| C6ba | x | 2 | -0.00006(19) |
| C6ba | y | 2 | 0.04819(19) |
| C6ba | z | 2 | 0.0334(5) |
| N1ba | x | 1 | -0.00028(13) |
| N1ba | y | 1 | 0.00921(15) |
| N1ba | z | 1 | 0.0286(4) |
| N1ba | x | 2 | 0.03047(19) |
| N1ba | y | 2 | 0.06983(16) |
| N1ba | z | 2 | 0.1153(4) |
| C2ba | x | 1 | -0.02168(14) |
| C2ba | y | 1 | -0.01605(18) |
| C2ba | z | 1 | -0.0026(3) |
| C2ba | x | 2 | 0.06478(18) |
| C2ba | y | 2 | 0.03961(19) |
| C2ba | z | 2 | 0.1848(4) |
| C3ba | x | 1 | -0.02081(10) |
| C3ba | y | 1 | -0.01689(17) |
| C3ba | z | 1 | 0.0124(3) |
| C3ba | x | 2 | 0.07118(16) |
| C3ba | y | 2 | -0.00646(18) |
| C3ba | z | 2 | 0.1598(4) |
| C4ba | x | 1 | 0.00134(4) |
| C4ba | y | 1 | -0.02707(8) |
| C4ba | z | 1 | 0.02774(11) |
| C4ba | x | 2 | 0.04339(8) |
| C4ba | y | 2 | -0.01298(9) |
| C4ba | z | 2 | 0.06707(15) |
| H1ba | x | 1 | 0.0061 |
| H1ba | y | 1 | -0.0759 |
| H1ba | z | 1 | -0.0053 |
| H1ba | x | 2 | 0.036 |
| H1ba | y | 2 | -0.0455 |
| H1ba | z | 2 | 0.0084 |
| H2ba | x | 1 | -0.0068 |
| H2ba | y | 1 | -0.0433 |
| H2ba | z | 1 | 0.0339 |
| H2ba | x | 2 | 0.0711 |
| H2ba | y | 2 | -0.0788 |
| H2ba | z | 2 | 0.0808 |
| H1n1ba | x | 1 | -0.0002 |
| H1n1ba | y | 1 | 0.0149 |
| H1n1ba | z | 1 | 0.0258 |
| H1n1ba | x | 2 | 0.0275 |
| H1n1ba | y | 2 | 0.098 |
| H1n1ba | z | 2 | 0.1331 |
| H1c5ba | x | 1 | -0.0199 |
| H1c5ba | y | 1 | -0.0127 |
| H1c5ba | z | 1 | -0.0627 |
| H1c5ba | x | 2 | -0.005 |
| H1c5ba | y | 2 | 0.0123 |
| H1c5ba | z | 2 | -0.0036 |
| H1c4ba | x | 1 | -0.0237 |
| H1c4ba | y | 1 | 0.0562 |
| H1c4ba | z | 1 | -0.0321 |
| H1c4ba | x | 2 | -0.0189 |
| H1c4ba | y | 2 | 0.0504 |
| H1c4ba | z | 2 | 0.0129 |
| H1c2ba | x | 1 | -0.05 |
| H1c2ba | y | 1 | -0.0302 |
| H1c2ba | z | 1 | -0.069 |
| H1c2ba | x | 2 | 0.075 |
| H1c2ba | y | 2 | 0.0453 |
| H1c2ba | z | 2 | 0.2372 |
| H1c3ba | x | 1 | -0.0484 |
| H1c3ba | y | 1 | -0.0107 |
| H1c3ba | z | 1 | -0.0255 |
| H1c3ba | x | 2 | 0.0867 |
| H1c3ba | y | 2 | -0.0305 |
| H1c3ba | z | 2 | 0.2023 |
Definition of the ADP Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Tensor element | Wave vector code |
|---|---|---|---|
| SbU111 | Sb | U11 | 1 |
| SbU221 | Sb | U22 | 1 |
| SbU331 | Sb | U33 | 1 |
| SbU121 | Sb | U12 | 1 |
| SbU131 | Sb | U13 | 1 |
| SbU231 | Sb | U23 | 1 |
ADP Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| SbU111 | 0.0012(4) | -0.0008(2) |
| SbU221 | 0.0014(3) | 0.0004(2) |
| SbU331 | -0.0007(4) | -0.00151(19) |
| SbU121 | -0.00076(13) | 0.00080(13) |
| SbU131 | 0.0007(3) | -0.00073(18) |
| SbU231 | 0.00055(11) | -0.00046(12) |
IV
Chemical data
Structural Formula Sum: C5 H7 Cl4 N2 Sb1 [ Help ]
Formula weight: 358.69 Da [ Help ]
Crystallographic data and experimental details
Crystal system: monoclinic [ Help ]
Superspace group name: Cc(0β0)0 [ Help ]
Symmetry operations of the superspace group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x1,x2,x3,x4 |
| 2 | x1,-x2,x3+1/2,-x4 |
| 3 | x1+1/2,x2+1/2,x3,x4 |
| 4 | x1+1/2,-x2+1/2,x3+1/2,-x4 |
a: 13.30(2) Å [ Help ]
b: 12.660(18) Å [ Help ]
c: 7.89(2) Å [ Help ]
α: 90 ° [ Help ]
β: 123.8(2) ° [ Help ]
γ: 90 ° [ Help ]
Volume: 1103(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 | 0.000000 | 0.668000 | 0.000000 |
Z: 4 [ Help ]
Cell measurement temperature: 244.97(13) K [ Help ]
Cell determination reflection Nb.: 6364 [ Help ]
θ(min) for cell determination: 3.2490 ° [ Help ]
θ(max) for cell determination: 29.1310 ° [ Help ]
μ: 3.424 mm-1 [ Help ]
Minimum transmission factor: 0.84303 [ Help ]
Maximum transmission factor: 1.00000 [ Help ]
Absorption correction type: multi-scan [ Help ]
Absorption correction remarks: Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling [ Help ]
Refinement details
Total nb. of reflections: 7751 [ Help ]
Nb. of observed reflections: 4489 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: Fsqd [ Help ]
R(obs): 0.0521 [ Help ]
wR(obs): 0.0672 [ Help ]
R(all): 0.0521 [ Help ]
wR(all): 0.0672 [ Help ]
S(all): 1.90 [ Help ]
S(obs): 1.90 [ Help ]
Nb. of reflections: 4489 [ Help ]
Nb. of parameters: 135 [ Help ]
Number of restraints: 26 [ Help ]
Number of constraints: 3 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(I)+0.0016I2) [ Help ]
Refinement of hydrogen atoms: constr [ Help ]
Δ/σ(max): 0.0734 [ Help ]
Δ/σ(mean): 0.0209 [ Help ]
Δρ(max): 1.32 e_Å-3 [ Help ]
Δρ(min): -1.24 e_Å-3 [ Help ]
Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]
Extinction coefficient: -420(120) [ Help ]
Absolute structure remarks: 2000 of Friedel pairs used in the refinement [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom site label | Atom symbol | x | y | z | ADP type | Uiso/equiv | Symmetry multiplicity | Occupancy | Coords from (d)iffraction or (c)alculated | Coords restraints or constraints | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Sb1 | Sb | 0.50070(4) | 0.57246(2) | 0.74945(8) | Uani | 0.0283(2) | 4 | 1 | d | ? | ? | ? |
| Cl1a | Cl | 0.3818(3) | 0.70087(16) | 0.5013(5) | Uani | 0.0471(16) | 4 | 1 | d | ? | ? | ? |
| Cl1b | Cl | 0.6215(2) | 0.70322(14) | 1.0037(4) | Uani | 0.0358(13) | 4 | 1 | d | ? | ? | ? |
| Cl2a | Cl | 0.6515(2) | 0.57925(15) | 0.6339(4) | Uani | 0.0346(14) | 4 | 1 | d | ? | ? | ? |
| Cl2b | Cl | 0.3442(3) | 0.58118(17) | 0.8601(6) | Uani | 0.0452(19) | 4 | 1 | d | ? | ? | ? |
| Naa | N | 0.1702(7) | 0.6597(5) | 0.0634(10) | Uiso | 0.034 | 4 | 0.6 | d | ? | ? | ? |
| C5aa | C | -0.0132(9) | 0.6767(4) | -0.2755(13) | Uiso | 0.0478 | 4 | 0.6 | d | ? | ? | ? |
| C6aa | C | -0.1072(8) | 0.6315(6) | -0.4532(11) | Uiso | 0.0421 | 4 | 0.6 | d | ? | ? | ? |
| N1aa | N | -0.1166(7) | 0.5225(5) | -0.4665(11) | Uiso | 0.043 | 4 | 0.6 | d | ? | ? | ? |
| C2aa | C | -0.0291(9) | 0.4586(5) | -0.3095(14) | Uiso | 0.0417 | 4 | 0.6 | d | ? | ? | ? |
| C3aa | C | 0.0695(8) | 0.5033(5) | -0.1344(13) | Uiso | 0.0411 | 4 | 0.6 | d | ? | ? | ? |
| C4aa | C | 0.0743(8) | 0.6128(4) | -0.1196(11) | Uiso | 0.0382 | 4 | 0.6 | d | ? | ? | ? |
| H1naa | H | 0.23143 | 0.621482 | 0.153043 | Uiso | 0.0408 | 4 | 0.6 | d | ? | ? | ? |
| H2naa | H | 0.167648 | 0.726583 | 0.085938 | Uiso | 0.0408 | 4 | 0.6 | d | ? | ? | ? |
| H1c5aa | H | -0.00842 | 0.752055 | -0.259655 | Uiso | 0.0574 | 4 | 0.6 | d | ? | ? | ? |
| H1c6aa | H | -0.165065 | 0.674902 | -0.565634 | Uiso | 0.0505 | 4 | 0.6 | d | ? | ? | ? |
| H1c2aa | H | -0.03691 | 0.383151 | -0.322237 | Uiso | 0.0501 | 4 | 0.6 | d | ? | ? | ? |
| H1c3aa | H | 0.132006 | 0.460113 | -0.027539 | Uiso | 0.0494 | 4 | 0.6 | d | ? | ? | ? |
| H1n1aa | H | -0.178167 | 0.493454 | -0.574669 | Uiso | 0.0516 | 4 | 0.6 | d | ? | ? | ? |
| Nba | N | -0.1635(12) | 0.6286(7) | -0.5629(16) | Uiso | 0.0585 | 4 | 0.4 | d | ? | ? | ? |
| C5ba | C | 0.0022(11) | 0.6929(5) | -0.2460(16) | Uiso | 0.0448 | 4 | 0.4 | d | ? | ? | ? |
| C6ba | C | 0.1048(10) | 0.6803(7) | -0.0504(15) | Uiso | 0.044 | 4 | 0.4 | d | ? | ? | ? |
| N1ba | N | 0.1446(9) | 0.5788(9) | 0.0240(14) | Uiso | 0.0386 | 4 | 0.4 | d | ? | ? | ? |
| C2ba | C | 0.0848(13) | 0.4896(7) | -0.096(2) | Uiso | 0.0694 | 4 | 0.4 | d | ? | ? | ? |
| C3ba | C | -0.0215(11) | 0.5029(6) | -0.2873(19) | Uiso | 0.0321 | 4 | 0.4 | d | ? | ? | ? |
| C4ba | C | -0.0601(10) | 0.6046(7) | -0.3635(14) | Uiso | 0.0418 | 4 | 0.4 | d | ? | ? | ? |
| H1nba | H | -0.186117 | 0.693899 | -0.597613 | Uiso | 0.0702 | 4 | 0.4 | d | ? | ? | ? |
| H2nba | H | -0.203645 | 0.577924 | -0.649319 | Uiso | 0.0702 | 4 | 0.4 | d | ? | ? | ? |
| H1c5ba | H | -0.025952 | 0.762489 | -0.30024 | Uiso | 0.0537 | 4 | 0.4 | d | ? | ? | ? |
| H1c6ba | H | 0.147703 | 0.740763 | 0.0321 | Uiso | 0.0528 | 4 | 0.4 | d | ? | ? | ? |
| H1c2ba | H | 0.116893 | 0.420202 | -0.0464 | Uiso | 0.0833 | 4 | 0.4 | d | ? | ? | ? |
| H1c3ba | H | -0.067797 | 0.442653 | -0.366019 | Uiso | 0.0385 | 4 | 0.4 | d | ? | ? | ? |
| H1n1ba | H | 0.207823 | 0.570439 | 0.147542 | Uiso | 0.0463 | 4 | 0.4 | d | ? | ? | ? |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| Sb1 | Sb | 0.0287(2) | 0.0246(2) | 0.0340(3) | 0.0056(3) | 0.0190(2) | 0.0043(3) |
| Cl1a | Cl | 0.0452(17) | 0.0444(12) | 0.061(2) | 0.0134(12) | 0.0351(17) | 0.0179(12) |
| Cl1b | Cl | 0.0268(13) | 0.0292(9) | 0.0302(15) | -0.0047(9) | 0.0027(13) | -0.0056(9) |
| Cl2a | Cl | 0.0229(14) | 0.0408(12) | 0.0363(19) | -0.0005(9) | 0.0141(14) | -0.0104(10) |
| Cl2b | Cl | 0.0382(18) | 0.0376(13) | 0.065(3) | -0.0024(10) | 0.0317(19) | -0.0077(11) |
Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): (Show/hide table) [ Help ]
| Wave vector code | q_1 |
|---|---|
| 1 | 1 |
Occupation crenel coefficients: (Show/hide table) [ Help ]
| Atom site label | Center (x0) | Width |
|---|---|---|
| Naa | 0.9631 | 0.6 |
| C5aa | 0.9745 | 0.6 |
| C6aa | 0.9443 | 0.6 |
| N1aa | 0.8715 | 0.6 |
| C2aa | 0.8288 | 0.6 |
| C3aa | 0.8587 | 0.6 |
| C4aa | 0.9318 | 0.6 |
| H1naa | 0.9376 | 0.6 |
| H2naa | 1.0078 | 0.6 |
| H1c5aa | 1.0248 | 0.6 |
| H1c6aa | 0.9733 | 0.6 |
| H1c2aa | 0.7784 | 0.6 |
| H1c3aa | 0.8298 | 0.6 |
| H1n1aa | 0.8521 | 0.6 |
| Nba | 0.4239 | 0.4 |
| C5ba | 0.4668 | 0.4 |
| C6ba | 0.4584 | 0.4 |
| N1ba | 0.3906 | 0.4 |
| C2ba | 0.331 | 0.4 |
| C3ba | 0.3399 | 0.4 |
| C4ba | 0.4078 | 0.4 |
| H1nba | 0.4675 | 0.4 |
| H2nba | 0.39 | 0.4 |
| H1c5ba | 0.5133 | 0.4 |
| H1c6ba | 0.4988 | 0.4 |
| H1c2ba | 0.2847 | 0.4 |
| H1c3ba | 0.2997 | 0.4 |
| H1n1ba | 0.385 | 0.4 |
Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Displacement axis | Wave vector code |
|---|---|---|---|
| Sb1x1 | Sb1 | x | 1 |
| Sb1y1 | Sb1 | y | 1 |
| Sb1z1 | Sb1 | z | 1 |
| Cl1ax1 | Cl1a | x | 1 |
| Cl1ay1 | Cl1a | y | 1 |
| Cl1az1 | Cl1a | z | 1 |
| Cl1bx1 | Cl1b | x | 1 |
| Cl1by1 | Cl1b | y | 1 |
| Cl1bz1 | Cl1b | z | 1 |
| Cl2ax1 | Cl2a | x | 1 |
| Cl2ay1 | Cl2a | y | 1 |
| Cl2az1 | Cl2a | z | 1 |
| Cl2bx1 | Cl2b | x | 1 |
| Cl2by1 | Cl2b | y | 1 |
| Cl2bz1 | Cl2b | z | 1 |
Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| Sb1x1 | 0.02026(4) | -0.00614(4) |
| Sb1y1 | -0.00080(5) | 0.00249(5) |
| Sb1z1 | 0.02500(7) | -0.00326(7) |
| Cl1ax1 | 0.0351(4) | -0.0038(3) |
| Cl1ay1 | 0.0103(2) | -0.00082(18) |
| Cl1az1 | 0.0435(6) | 0.0098(5) |
| Cl1bx1 | 0.0325(3) | 0.0034(3) |
| Cl1by1 | -0.01537(17) | 0.00303(15) |
| Cl1bz1 | 0.0487(5) | 0.0136(5) |
| Cl2ax1 | 0.0214(3) | 0.0003(3) |
| Cl2ay1 | 0.00395(16) | 0.0156(2) |
| Cl2az1 | 0.0204(5) | 0.0021(4) |
| Cl2bx1 | 0.0159(3) | -0.0092(3) |
| Cl2by1 | -0.00205(16) | -0.00843(19) |
| Cl2bz1 | 0.0147(6) | -0.0039(5) |
Displacive (translational) Legendre coefficients: (Show/hide table) [ Help ]
| Atom site label | Displacement axis | Polynomial order | Polynomial coeff. |
|---|---|---|---|
| Naa | x | 1 | -0.0025(11) |
| Naa | y | 1 | 0.0223(9) |
| Naa | z | 1 | -0.0052(17) |
| Naa | x | 2 | 0.0006(16) |
| Naa | y | 2 | 0.0302(14) |
| Naa | z | 2 | 0.0000(16) |
| C5aa | x | 1 | -0.0052(8) |
| C5aa | y | 1 | 0.0005(5) |
| C5aa | z | 1 | -0.0080(11) |
| C5aa | x | 2 | -0.0045(16) |
| C5aa | y | 2 | -0.0104(4) |
| C5aa | z | 2 | -0.0035(16) |
| C6aa | x | 1 | -0.0008(8) |
| C6aa | y | 1 | -0.0058(7) |
| C6aa | z | 1 | -0.0003(13) |
| C6aa | x | 2 | 0.0027(16) |
| C6aa | y | 2 | -0.0324(11) |
| C6aa | z | 2 | 0.0150(9) |
| N1aa | x | 1 | -0.0039(9) |
| N1aa | y | 1 | 0.0093(8) |
| N1aa | z | 1 | -0.0121(14) |
| N1aa | x | 2 | 0.0258(16) |
| N1aa | y | 2 | -0.0336(11) |
| N1aa | z | 2 | 0.0609(12) |
| C2aa | x | 1 | -0.0160(10) |
| C2aa | y | 1 | 0.0102(5) |
| C2aa | z | 1 | -0.0373(14) |
| C2aa | x | 2 | 0.0379(16) |
| C2aa | y | 2 | -0.0100(4) |
| C2aa | z | 2 | 0.080(2) |
| C3aa | x | 1 | -0.0075(7) |
| C3aa | y | 1 | 0.0039(6) |
| C3aa | z | 1 | -0.0174(10) |
| C3aa | x | 2 | 0.0315(16) |
| C3aa | y | 2 | 0.0118(5) |
| C3aa | z | 2 | 0.0653(13) |
| C4aa | x | 1 | 0.0003(4) |
| C4aa | y | 1 | 0.0092(6) |
| C4aa | z | 1 | 0.0005(9) |
| C4aa | x | 2 | 0.0087(16) |
| C4aa | y | 2 | 0.0105(6) |
| C4aa | z | 2 | 0.0201(7) |
| H1naa | x | 1 | 0.0002(13) |
| H1naa | y | 1 | 0.0213(10) |
| H1naa | z | 1 | 0.000(2) |
| H1naa | x | 2 | 0.0086(16) |
| H1naa | y | 2 | 0.0459(19) |
| H1naa | z | 2 | 0.0139(10) |
| H2naa | x | 1 | -0.0123(15) |
| H2naa | y | 1 | 0.0310(11) |
| H2naa | z | 1 | -0.025(2) |
| H2naa | x | 2 | -0.0089(17) |
| H2naa | y | 2 | 0.0243(13) |
| H2naa | z | 2 | -0.020(3) |
| H1c5aa | x | 1 | -0.0190(14) |
| H1c5aa | y | 1 | -0.0014(5) |
| H1c5aa | z | 1 | -0.034(2) |
| H1c5aa | x | 2 | -0.0131(16) |
| H1c5aa | y | 2 | -0.0089(4) |
| H1c5aa | z | 2 | -0.022(2) |
| H1c6aa | x | 1 | -0.0056(13) |
| H1c6aa | y | 1 | -0.0193(10) |
| H1c6aa | z | 1 | -0.0069(18) |
| H1c6aa | x | 2 | -0.0061(16) |
| H1c6aa | y | 2 | -0.0436(16) |
| H1c6aa | z | 2 | -0.0009(16) |
| H1c2aa | x | 1 | -0.0372(16) |
| H1c2aa | y | 1 | 0.0139(5) |
| H1c2aa | z | 1 | -0.082(3) |
| H1c2aa | x | 2 | 0.0439(16) |
| H1c2aa | y | 2 | -0.0077(5) |
| H1c2aa | z | 2 | 0.090(3) |
| H1c3aa | x | 1 | -0.0166(12) |
| H1c3aa | y | 1 | -0.0035(8) |
| H1c3aa | z | 1 | -0.0352(16) |
| H1c3aa | x | 2 | 0.0391(16) |
| H1c3aa | y | 2 | 0.0262(10) |
| H1c3aa | z | 2 | 0.078(2) |
| H1n1aa | x | 1 | -0.0080(13) |
| H1n1aa | y | 1 | 0.0165(10) |
| H1n1aa | z | 1 | -0.0227(19) |
| H1n1aa | x | 2 | 0.0308(16) |
| H1n1aa | y | 2 | -0.0467(16) |
| H1n1aa | z | 2 | 0.0723(18) |
| Nba | x | 1 | -0.004(2) |
| Nba | y | 1 | -0.0680(18) |
| Nba | z | 1 | 0.002(4) |
| Nba | x | 2 | 0.025(2) |
| Nba | y | 2 | -0.050(3) |
| Nba | z | 2 | 0.0244(13) |
| C5ba | x | 1 | -0.0314(13) |
| C5ba | y | 1 | 0.0017(11) |
| C5ba | z | 1 | -0.037(2) |
| C5ba | x | 2 | 0.009(2) |
| C5ba | y | 2 | -0.0079(5) |
| C5ba | z | 2 | 0.018(3) |
| C6ba | x | 1 | -0.0312(17) |
| C6ba | y | 1 | 0.0511(14) |
| C6ba | z | 1 | -0.022(3) |
| C6ba | x | 2 | 0.004(2) |
| C6ba | y | 2 | 0.0083(15) |
| C6ba | z | 2 | 0.024(3) |
| N1ba | x | 1 | 0.0003(19) |
| N1ba | y | 1 | 0.0576(16) |
| N1ba | z | 1 | 0.037(3) |
| N1ba | x | 2 | 0.020(2) |
| N1ba | y | 2 | 0.042(2) |
| N1ba | z | 2 | 0.0738(6) |
| C2ba | x | 1 | 0.0086(17) |
| C2ba | y | 1 | 0.0246(13) |
| C2ba | z | 1 | 0.042(3) |
| C2ba | x | 2 | 0.058(2) |
| C2ba | y | 2 | 0.0323(12) |
| C2ba | z | 2 | 0.147(3) |
| C3ba | x | 1 | 0.0092(12) |
| C3ba | y | 1 | 0.0014(11) |
| C3ba | z | 1 | 0.045(2) |
| C3ba | x | 2 | 0.058(2) |
| C3ba | y | 2 | -0.0141(6) |
| C3ba | z | 2 | 0.126(3) |
| C4ba | x | 1 | -0.0008(9) |
| C4ba | y | 1 | -0.0206(13) |
| C4ba | z | 1 | 0.020(2) |
| C4ba | x | 2 | 0.024(2) |
| C4ba | y | 2 | -0.0252(10) |
| C4ba | z | 2 | 0.0431(5) |
| H1nba | x | 1 | -0.023(3) |
| H1nba | y | 1 | -0.088(2) |
| H1nba | z | 1 | -0.047(4) |
| H1nba | x | 2 | 0.017(2) |
| H1nba | y | 2 | -0.032(3) |
| H1nba | z | 2 | 0.008(3) |
| H2nba | x | 1 | 0.008(3) |
| H2nba | y | 1 | -0.072(2) |
| H2nba | z | 1 | 0.029(5) |
| H2nba | x | 2 | 0.042(2) |
| H2nba | y | 2 | -0.078(3) |
| H2nba | z | 2 | 0.0515(5) |
| H1c5ba | x | 1 | -0.056(2) |
| H1c5ba | y | 1 | -0.0149(9) |
| H1c5ba | z | 1 | -0.092(4) |
| H1c5ba | x | 2 | 0.018(2) |
| H1c5ba | y | 2 | -0.0077(9) |
| H1c5ba | z | 2 | 0.029(4) |
| H1c6ba | x | 1 | -0.058(2) |
| H1c6ba | y | 1 | 0.0732(18) |
| H1c6ba | z | 1 | -0.065(4) |
| H1c6ba | x | 2 | 0.008(2) |
| H1c6ba | y | 2 | -0.003(2) |
| H1c6ba | z | 2 | 0.028(4) |
| H1c2ba | x | 1 | -0.004(2) |
| H1c2ba | y | 1 | 0.0164(15) |
| H1c2ba | z | 1 | 0.008(4) |
| H1c2ba | x | 2 | 0.087(2) |
| H1c2ba | y | 2 | 0.0518(15) |
| H1c2ba | z | 2 | 0.215(4) |
| H1c3ba | x | 1 | -0.001(2) |
| H1c3ba | y | 1 | -0.0004(12) |
| H1c3ba | z | 1 | 0.027(3) |
| H1c3ba | x | 2 | 0.087(2) |
| H1c3ba | y | 2 | -0.0342(11) |
| H1c3ba | z | 2 | 0.180(4) |
| H1n1ba | x | 1 | 0.001(3) |
| H1n1ba | y | 1 | 0.079(2) |
| H1n1ba | z | 1 | 0.040(5) |
| H1n1ba | x | 2 | 0.018(2) |
| H1n1ba | y | 2 | 0.067(3) |
| H1n1ba | z | 2 | 0.0842(8) |
V
Chemical data
Structural Formula Sum: C5 H7 Cl4 N2 Sb1 [ Help ]
Formula weight: 358.69 Da [ Help ]
Crystallographic data and experimental details
Crystal system: monoclinic [ Help ]
Space group name (H-M): P 1 21/n 1 [ Help ]
Space group name (Hall): -P 2yabc [ Help ]
Space group nb.: 14 [ Help ]
Symmetry operations of the space group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x,y,z |
| 2 | -x+1/2,y+1/2,-z+1/2 |
| 3 | -x,-y,-z |
| 4 | x+1/2,-y+1/2,z+1/2 |
a: 13.2080(4) Å [ Help ]
b: 12.526(4) Å [ Help ]
c: 7.9251(3) Å [ Help ]
α: 90 ° [ Help ]
β: 123.914(2) ° [ Help ]
γ: 90 ° [ Help ]
Volume: 1088.1(4) Å3 [ Help ]
Z: 4 [ Help ]
Cell measurement temperature: 199.9(2) K [ Help ]
Cell determination reflection Nb.: 8893 [ Help ]
θ(min) for cell determination: 3.2580 ° [ Help ]
θ(max) for cell determination: 29.1290 ° [ Help ]
μ: 3.466 mm-1 [ Help ]
Minimum transmission factor: 0.84110 [ Help ]
Maximum transmission factor: 1.00000 [ Help ]
Absorption correction type: multi-scan [ Help ]
Absorption correction remarks: Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling [ Help ]
Refinement details
Total nb. of reflections: 2744 [ Help ]
Nb. of observed reflections: 2519 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: Fsqd [ Help ]
R(obs): 0.0139 [ Help ]
wR(obs): 0.0268 [ Help ]
R(all): 0.0187 [ Help ]
wR(all): 0.0304 [ Help ]
S(all): 1.20 [ Help ]
S(obs): 1.10 [ Help ]
Nb. of reflections: 2744 [ Help ]
Nb. of parameters: 109 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(I)+0.0016I2) [ Help ]
Refinement of hydrogen atoms: constr [ Help ]
Δ/σ(max): 0.0196 [ Help ]
Δ/σ(mean): 0.0017 [ Help ]
Δρ(max): 0.70 e_Å-3 [ Help ]
Δρ(min): -0.73 e_Å-3 [ Help ]
Extinction method: none [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom site label | Atom symbol | x | y | z | ADP type | Uiso/equiv | Symmetry multiplicity | Occupancy | Coords from (d)iffraction or (c)alculated | Coords restraints or constraints | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Sb | Sb | 0.511351(12) | 0.571387(9) | 0.759189(15) | Uani | 0.01917(8) | 4 | 1 | d | ? | ? | ? |
| Cl1a | Cl | 0.40620(4) | 0.71383(4) | 0.52663(6) | Uani | 0.0283(2) | 4 | 1 | d | ? | ? | ? |
| Cl1b | Cl | 0.64651(4) | 0.69029(4) | 1.02697(6) | Uani | 0.0290(2) | 4 | 1 | d | ? | ? | ? |
| Cl2a | Cl | 0.66408(5) | 0.57125(3) | 0.63829(9) | Uani | 0.0294(2) | 4 | 1 | d | ? | ? | ? |
| Cl2b | Cl | 0.35467(5) | 0.58915(4) | 0.86125(7) | Uani | 0.0264(2) | 4 | 1 | d | ? | ? | ? |
| N | N | 0.16653(15) | 0.65019(12) | 0.0625(2) | Uani | 0.0348(8) | 4 | 1 | d | ? | ? | ? |
| C5 | C | -0.00912(17) | 0.68284(18) | -0.2746(2) | Uani | 0.0283(9) | 4 | 1 | d | ? | ? | ? |
| C6 | C | -0.1047(2) | 0.64168(19) | -0.4507(3) | Uani | 0.0364(9) | 4 | 1 | d | ? | ? | ? |
| N1 | N | -0.12220(17) | 0.53468(16) | -0.4766(3) | Uani | 0.0386(8) | 4 | 1 | d | ? | ? | ? |
| C2 | C | -0.0455(2) | 0.46623(18) | -0.3300(4) | Uani | 0.0385(12) | 4 | 1 | d | ? | ? | ? |
| C3 | C | 0.0533(2) | 0.50224(16) | -0.1492(3) | Uani | 0.0319(10) | 4 | 1 | d | ? | ? | ? |
| C4 | C | 0.07266(16) | 0.61308(13) | -0.1166(2) | Uani | 0.0247(8) | 4 | 1 | d | ? | ? | ? |
| H1n | H | 0.176746 | 0.718631 | 0.084184 | Uiso | 0.0417 | 4 | 1 | d | ? | ? | ? |
| H2n | H | 0.217141 | 0.605788 | 0.156704 | Uiso | 0.0417 | 4 | 1 | d | ? | ? | ? |
| H5 | H | 0.002704 | 0.758687 | -0.257763 | Uiso | 0.0339 | 4 | 1 | d | ? | ? | ? |
| H6 | H | -0.16061 | 0.688935 | -0.558501 | Uiso | 0.0437 | 4 | 1 | d | ? | ? | ? |
| H2 | H | -0.060125 | 0.390862 | -0.352103 | Uiso | 0.0462 | 4 | 1 | d | ? | ? | ? |
| H3 | H | 0.108761 | 0.452678 | -0.046122 | Uiso | 0.0382 | 4 | 1 | d | ? | ? | ? |
| H1 | H | -0.184369 | 0.509994 | -0.590372 | Uiso | 0.0463 | 4 | 1 | d | ? | ? | ? |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| Sb | Sb | 0.01957(9) | 0.01811(10) | 0.01690(9) | -0.00087(4) | 0.00838(7) | 0.00009(3) |
| Cl1a | Cl | 0.0276(2) | 0.0253(2) | 0.0255(2) | 0.00385(18) | 0.0108(2) | 0.00684(16) |
| Cl1b | Cl | 0.0267(2) | 0.0262(2) | 0.0238(2) | -0.00599(18) | 0.00778(19) | -0.00451(16) |
| Cl2a | Cl | 0.0254(3) | 0.0293(3) | 0.0326(3) | 0.00092(16) | 0.0157(2) | -0.00077(16) |
| Cl2b | Cl | 0.0239(2) | 0.0260(2) | 0.0268(2) | -0.00205(17) | 0.0126(2) | -0.00051(17) |
| N | N | 0.0298(9) | 0.0358(9) | 0.0259(8) | -0.0016(8) | 0.0076(7) | -0.0069(7) |
| C5 | C | 0.0332(10) | 0.0259(11) | 0.0252(9) | 0.0024(7) | 0.0159(8) | 0.0033(7) |
| C6 | C | 0.0295(11) | 0.0507(13) | 0.0246(10) | 0.0048(10) | 0.0125(9) | 0.0031(9) |
| N1 | N | 0.0274(9) | 0.0595(12) | 0.0287(9) | -0.0159(9) | 0.0156(8) | -0.0190(8) |
| C2 | C | 0.0502(14) | 0.0338(12) | 0.0453(13) | -0.0157(11) | 0.0351(12) | -0.0171(10) |
| C3 | C | 0.0393(12) | 0.0267(10) | 0.0329(11) | 0.0003(8) | 0.0222(10) | -0.0018(8) |
| C4 | C | 0.0255(9) | 0.0268(9) | 0.0244(9) | 0.0012(8) | 0.0155(8) | -0.0009(7) |