Guest-Controlled Incommensurate Modulation in a Meta-Rigid Metal-Organic Framework Material
Authors:Li, Jiangnan; Zhou, Zhengyang; Han, Xue; Zhang, Xinran; Yan, Yong; Li, Weiyao; Smith, Gemma L.; Cheng, Yongqiang; McPherson, Laura J. McCormick; Teat, Simon J.; Frogley, Mark D.; Rudic, Svemir; Ramirez-Cuesta, Anibal J.; Blake, Alexander J.
Journal:Journal of the American Chemical Society 142 19189-19197 (2020)
DOI:https://dx.doi.org/10.1021/jacs.0c08794
B-IncStrDB ID: ZDiKjc9PIA0 Entry date: 2021-12-24 Last revision: 2021-12-24
MFM-520-H2O
Chemical data
Structural Formula Sum: C14 H4 N2 O10.875 S1.437 Zn2 [ Help ]
Formula weight: 551 Da [ Help ]
Crystallographic data and experimental details
Crystal system: tetragonal [ Help ]
Space group name (H-M): P42/mnm(αα1/2)00qs(-αα1/2)0sq0 [ Help ]
Symmetry operations of the superspace group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x1,x2,x3,x4,x5 |
| 2 | -x1,-x2,x3,x3-x4+1/2,x3-x5 |
| 3 | -x2+1/2,x1+1/2,x3+1/2,x3-x5,x4 |
| 4 | x2+1/2,-x1+1/2,x3+1/2,x5,x3-x4+1/2 |
| 5 | -x1+1/2,x2+1/2,-x3+1/2,-x3+x5+1/2,-x3+x4 |
| 6 | x1+1/2,-x2+1/2,-x3+1/2,-x5+1/2,-x4+1/2 |
| 7 | x2,x1,-x3,-x3+x4,-x5+1/2 |
| 8 | -x2,-x1,-x3,-x4+1/2,-x3+x5+1/2 |
| 9 | -x1,-x2,-x3,-x4,-x5 |
| 10 | x1,x2,-x3,-x3+x4+1/2,-x3+x5 |
| 11 | x2+1/2,-x1+1/2,-x3+1/2,-x3+x5,-x4 |
| 12 | -x2+1/2,x1+1/2,-x3+1/2,-x5,-x3+x4+1/2 |
| 13 | x1+1/2,-x2+1/2,x3+1/2,x3-x5+1/2,x3-x4 |
| 14 | -x1+1/2,x2+1/2,x3+1/2,x5+1/2,x4+1/2 |
| 15 | -x2,-x1,x3,x3-x4,x5+1/2 |
| 16 | x2,x1,x3,x4+1/2,x3-x5+1/2 |
a: 7.0725(16) Å [ Help ]
b: 7.0725(16) Å [ Help ]
c: 19.778(3) Å [ Help ]
α: 90 ° [ Help ]
β: 90 ° [ Help ]
γ: 90 ° [ Help ]
Volume: 989.3(4) Å3 [ Help ]
Modulation dimension: 2 [ Help ]
Measured independent wave vectors: (Show/hide table) [ Help ]
| Wave vector id | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.1407(6) | 0.1407(6) | 0.500000 |
| 2 | -0.1407(6) | 0.1407(6) | 0.500000 |
Z: 2 [ Help ]
Cell determination reflection Nb.: 3919 [ Help ]
θ(min) for cell determination: 2.21 ° [ Help ]
θ(max) for cell determination: 34.77 ° [ Help ]
Cell measurement temperature: 270 K [ Help ]
μ: 3.419 mm-1 [ Help ]
Absorption correction type: multi-scan [ Help ]
Absorption correction remarks: CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. [ Help ]
Minimum transmission factor: 0.117 [ Help ]
Maximum transmission factor: 1 [ Help ]
Refinement details
Total nb. of reflections: 3748 [ Help ]
Nb. of observed reflections: 872 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: F [ Help ]
R(obs): 0.2174 [ Help ]
wR(obs): 0.2962 [ Help ]
R(all): 0.3989 [ Help ]
wR(all): 0.3288 [ Help ]
S(all): 2.73 [ Help ]
S(obs): 5.51 [ Help ]
Nb. of reflections: 3748 [ Help ]
Nb. of parameters: 210 [ Help ]
Number of restraints: 19 [ Help ]
Number of constraints: 42 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(F)+0.0001F2) [ Help ]
Refinement of hydrogen atoms: constr [ Help ]
Δ/σ(max): 0.0270 [ Help ]
Δ/σ(mean): 0.0036 [ Help ]
Δρ(max): 4.79 e_Å-3 [ Help ]
Δρ(min): -4.38 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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Zn1 | Zn | 0 | 1 | 0.27778(12) | Uani | 0.0239(10) | 4 | 1 | d | . | . | . |
| N1 | N | 0 | 1 | 0.1756(6) | Uani | 0.083(3) | 4 | 1 | d | . | . | . |
| O1 | O | 0.2248(10) | 0.7752(10) | 0.2536(6) | Uani | 0.083(3) | 8 | 1 | d | . | . | . |
| O2 | O | 0.1435(14) | 1.1435(14) | 0.3385(5) | Uani | 0.083(3) | 8 | 1 | d | . | . | . |
| C1 | C | 0.2357(10) | 0.7643(10) | 0.1927(4) | Uani | 0.092(9) | 8 | 1 | d | . | . | . |
| C2 | C | 0.1185(8) | 0.8815(8) | 0.0726(4) | Uani | 0.092(4) | 8 | 1 | d | . | . | . |
| C3 | C | 0.1136(8) | 0.8864(8) | 0.1431(6) | Uani | 0.092(4) | 8 | 1 | d | . | . | . |
| C4 | C | 0 | 1 | 0.0350(3) | Uani | 0.067(9) | 4 | 1 | d | . | . | . |
| S1 | S | 0.147(3) | 0.853(3) | 0.4521(8) | Uani | 0.166(6) | 8 | 0.359(13) | d | . | . | . |
| O3 | O | 0.0408(10) | 0.7180(16) | 0.4856(6) | Uani | 0.166(6) | 16 | 0.359(13) | d | . | . | . |
| H1c2 | H | 0.20266 | 0.79734 | 0.049948 | Uiso | 0.1108 | 8 | 1 | d | . | . | . |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| Zn1 | Zn | 0.0325(17) | 0.0325(17) | 0.0066(17) | -0.0139(14) | 0 | 0 |
| N1 | N | 0.121(6) | 0.121(6) | 0.007(5) | -0.018(8) | 0 | 0 |
| O1 | O | 0.121(6) | 0.121(6) | 0.007(5) | -0.018(8) | 0 | 0 |
| O2 | O | 0.121(6) | 0.121(6) | 0.007(5) | -0.018(8) | 0 | 0 |
| C1 | C | 0.093(13) | 0.093(13) | 0.09(2) | 0.015(17) | -0.012(13) | 0.012(13) |
| C2 | C | 0.111(7) | 0.111(7) | 0.056(8) | -0.001(14) | -0.014(10) | 0.014(10) |
| C3 | C | 0.111(7) | 0.111(7) | 0.056(8) | -0.001(14) | -0.014(10) | 0.014(10) |
| C4 | C | 0.088(15) | 0.088(15) | 0.026(15) | -0.017(19) | 0 | 0 |
| S1 | S | 0.199(13) | 0.198991 | 0.101(14) | 0.02(2) | -0.049(11) | 0.049(11) |
| O3 | O | 0.198991 | 0.199(13) | 0.101(14) | -0.02(2) | 0.049(11) | 0.049(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 | q_2 |
|---|---|---|
| 1 | 1 | 0 |
| 2 | 0 | 1 |
| 3 | 1 | 1 |
| 4 | 1 | -1 |
| 5 | 2 | 0 |
| 6 | 0 | 2 |
Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Displacement axis | Wave vector code |
|---|---|---|---|
| Zn1x1 | Zn1 | x | 1 |
| Zn1y1 | Zn1 | y | 1 |
| Zn1z1 | Zn1 | z | 1 |
| Zn1x2 | Zn1 | x | 2 |
| Zn1y2 | Zn1 | y | 2 |
| Zn1z2 | Zn1 | z | 2 |
| Zn1x3 | Zn1 | x | 3 |
| Zn1y3 | Zn1 | y | 3 |
| Zn1z3 | Zn1 | z | 3 |
| Zn1x4 | Zn1 | x | 4 |
| Zn1y4 | Zn1 | y | 4 |
| Zn1z4 | Zn1 | z | 4 |
| Zn1x5 | Zn1 | x | 5 |
| Zn1y5 | Zn1 | y | 5 |
| Zn1z5 | Zn1 | z | 5 |
| Zn1x6 | Zn1 | x | 6 |
| Zn1y6 | Zn1 | y | 6 |
| Zn1z6 | Zn1 | z | 6 |
| N1x1 | N1 | x | 1 |
| N1y1 | N1 | y | 1 |
| N1z1 | N1 | z | 1 |
| N1x2 | N1 | x | 2 |
| N1y2 | N1 | y | 2 |
| N1z2 | N1 | z | 2 |
| N1x3 | N1 | x | 3 |
| N1y3 | N1 | y | 3 |
| N1z3 | N1 | z | 3 |
| N1x4 | N1 | x | 4 |
| N1y4 | N1 | y | 4 |
| N1z4 | N1 | z | 4 |
| N1x5 | N1 | x | 5 |
| N1y5 | N1 | y | 5 |
| N1z5 | N1 | z | 5 |
| N1x6 | N1 | x | 6 |
| N1y6 | N1 | y | 6 |
| N1z6 | N1 | z | 6 |
| O1x1 | O1 | x | 1 |
| O1y1 | O1 | y | 1 |
| O1z1 | O1 | z | 1 |
| O1x2 | O1 | x | 2 |
| O1y2 | O1 | y | 2 |
| O1z2 | O1 | z | 2 |
| O1x3 | O1 | x | 3 |
| O1y3 | O1 | y | 3 |
| O1z3 | O1 | z | 3 |
| O1x4 | O1 | x | 4 |
| O1y4 | O1 | y | 4 |
| O1z4 | O1 | z | 4 |
| O1x5 | O1 | x | 5 |
| O1y5 | O1 | y | 5 |
| O1z5 | O1 | z | 5 |
| O1x6 | O1 | x | 6 |
| O1y6 | O1 | y | 6 |
| O1z6 | O1 | z | 6 |
| O2x1 | O2 | x | 1 |
| O2y1 | O2 | y | 1 |
| O2z1 | O2 | z | 1 |
| O2x2 | O2 | x | 2 |
| O2y2 | O2 | y | 2 |
| O2z2 | O2 | z | 2 |
| O2x3 | O2 | x | 3 |
| O2y3 | O2 | y | 3 |
| O2z3 | O2 | z | 3 |
| O2x4 | O2 | x | 4 |
| O2y4 | O2 | y | 4 |
| O2z4 | O2 | z | 4 |
| O2x5 | O2 | x | 5 |
| O2y5 | O2 | y | 5 |
| O2z5 | O2 | z | 5 |
| O2x6 | O2 | x | 6 |
| O2y6 | O2 | y | 6 |
| O2z6 | O2 | z | 6 |
| C1x1 | C1 | x | 1 |
| C1y1 | C1 | y | 1 |
| C1z1 | C1 | z | 1 |
| C1x2 | C1 | x | 2 |
| C1y2 | C1 | y | 2 |
| C1z2 | C1 | z | 2 |
| C1x3 | C1 | x | 3 |
| C1y3 | C1 | y | 3 |
| C1z3 | C1 | z | 3 |
| C1x4 | C1 | x | 4 |
| C1y4 | C1 | y | 4 |
| C1z4 | C1 | z | 4 |
| C1x5 | C1 | x | 5 |
| C1y5 | C1 | y | 5 |
| C1z5 | C1 | z | 5 |
| C1x6 | C1 | x | 6 |
| C1y6 | C1 | y | 6 |
| C1z6 | C1 | z | 6 |
| C2x1 | C2 | x | 1 |
| C2y1 | C2 | y | 1 |
| C2z1 | C2 | z | 1 |
| C2x2 | C2 | x | 2 |
| C2y2 | C2 | y | 2 |
| C2z2 | C2 | z | 2 |
| C2x3 | C2 | x | 3 |
| C2y3 | C2 | y | 3 |
| C2z3 | C2 | z | 3 |
| C2x4 | C2 | x | 4 |
| C2y4 | C2 | y | 4 |
| C2z4 | C2 | z | 4 |
| C2x5 | C2 | x | 5 |
| C2y5 | C2 | y | 5 |
| C2z5 | C2 | z | 5 |
| C2x6 | C2 | x | 6 |
| C2y6 | C2 | y | 6 |
| C2z6 | C2 | z | 6 |
| C3x1 | C3 | x | 1 |
| C3y1 | C3 | y | 1 |
| C3z1 | C3 | z | 1 |
| C3x2 | C3 | x | 2 |
| C3y2 | C3 | y | 2 |
| C3z2 | C3 | z | 2 |
| C3x3 | C3 | x | 3 |
| C3y3 | C3 | y | 3 |
| C3z3 | C3 | z | 3 |
| C3x4 | C3 | x | 4 |
| C3y4 | C3 | y | 4 |
| C3z4 | C3 | z | 4 |
| C3x5 | C3 | x | 5 |
| C3y5 | C3 | y | 5 |
| C3z5 | C3 | z | 5 |
| C3x6 | C3 | x | 6 |
| C3y6 | C3 | y | 6 |
| C3z6 | C3 | z | 6 |
| C4x1 | C4 | x | 1 |
| C4y1 | C4 | y | 1 |
| C4z1 | C4 | z | 1 |
| C4x2 | C4 | x | 2 |
| C4y2 | C4 | y | 2 |
| C4z2 | C4 | z | 2 |
| C4x3 | C4 | x | 3 |
| C4y3 | C4 | y | 3 |
| C4z3 | C4 | z | 3 |
| C4x4 | C4 | x | 4 |
| C4y4 | C4 | y | 4 |
| C4z4 | C4 | z | 4 |
| C4x5 | C4 | x | 5 |
| C4y5 | C4 | y | 5 |
| C4z5 | C4 | z | 5 |
| C4x6 | C4 | x | 6 |
| C4y6 | C4 | y | 6 |
| C4z6 | C4 | z | 6 |
| S1x1 | S1 | x | 1 |
| S1y1 | S1 | y | 1 |
| S1z1 | S1 | z | 1 |
| S1x2 | S1 | x | 2 |
| S1y2 | S1 | y | 2 |
| S1z2 | S1 | z | 2 |
| S1x3 | S1 | x | 3 |
| S1y3 | S1 | y | 3 |
| S1z3 | S1 | z | 3 |
| S1x4 | S1 | x | 4 |
| S1y4 | S1 | y | 4 |
| S1z4 | S1 | z | 4 |
| S1x5 | S1 | x | 5 |
| S1y5 | S1 | y | 5 |
| S1z5 | S1 | z | 5 |
| S1x6 | S1 | x | 6 |
| S1y6 | S1 | y | 6 |
| S1z6 | S1 | z | 6 |
| O3x1 | O3 | x | 1 |
| O3y1 | O3 | y | 1 |
| O3z1 | O3 | z | 1 |
| O3x2 | O3 | x | 2 |
| O3y2 | O3 | y | 2 |
| O3z2 | O3 | z | 2 |
| O3x3 | O3 | x | 3 |
| O3y3 | O3 | y | 3 |
| O3z3 | O3 | z | 3 |
| O3x4 | O3 | x | 4 |
| O3y4 | O3 | y | 4 |
| O3z4 | O3 | z | 4 |
| O3x5 | O3 | x | 5 |
| O3y5 | O3 | y | 5 |
| O3z5 | O3 | z | 5 |
| O3x6 | O3 | x | 6 |
| O3y6 | O3 | y | 6 |
| O3z6 | O3 | z | 6 |
| H1c2x1 | H1c2 | x | 1 |
| H1c2y1 | H1c2 | y | 1 |
| H1c2z1 | H1c2 | z | 1 |
| H1c2x2 | H1c2 | x | 2 |
| H1c2y2 | H1c2 | y | 2 |
| H1c2z2 | H1c2 | z | 2 |
| H1c2x3 | H1c2 | x | 3 |
| H1c2y3 | H1c2 | y | 3 |
| H1c2z3 | H1c2 | z | 3 |
| H1c2x4 | H1c2 | x | 4 |
| H1c2y4 | H1c2 | y | 4 |
| H1c2z4 | H1c2 | z | 4 |
| H1c2x5 | H1c2 | x | 5 |
| H1c2y5 | H1c2 | y | 5 |
| H1c2z5 | H1c2 | z | 5 |
| H1c2x6 | H1c2 | x | 6 |
| H1c2y6 | H1c2 | y | 6 |
| H1c2z6 | H1c2 | z | 6 |
Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| Zn1x1 | 0.0299(3) | 0.0356(3) |
| Zn1y1 | -0.0299(3) | -0.0356(3) |
| Zn1z1 | 0 | 0 |
| Zn1x2 | -0.0345(3) | 0.0289(2) |
| Zn1y2 | -0.0345(3) | 0.0289(2) |
| Zn1z2 | 0 | 0 |
| Zn1x3 | -0.00171(12) | 0.0097(7) |
| Zn1y3 | -0.00009(9) | 0.0005(5) |
| Zn1z3 | -0.0003(2) | -0.00005(4) |
| Zn1x4 | 0.0005(5) | 0 |
| Zn1y4 | 0.0099(7) | 0 |
| Zn1z4 | 0 | 0.0003(2) |
| Zn1x5 | -0.0088(8) | -0.00155(14) |
| Zn1y5 | -0.0088(8) | -0.00155(14) |
| Zn1z5 | 0.00037(6) | -0.0021(3) |
| Zn1x6 | 0.0079(8) | 0.00140(15) |
| Zn1y6 | -0.0079(8) | -0.00140(15) |
| Zn1z6 | 0.00013(6) | -0.0008(3) |
| N1x1 | -0.0003(17) | -0.0002(11) |
| N1y1 | 0.0003(17) | 0.0002(11) |
| N1z1 | 0 | 0 |
| N1x2 | -0.0018(14) | 0.003(2) |
| N1y2 | -0.0018(14) | 0.003(2) |
| N1z2 | 0 | 0 |
| N1x3 | -0.0014(9) | -0.0028(18) |
| N1y3 | -0.0021(9) | -0.0041(17) |
| N1z3 | 0.0007(7) | -0.0003(4) |
| N1x4 | -0.0046(19) | 0 |
| N1y4 | -0.003(2) | 0 |
| N1z4 | 0 | -0.0007(8) |
| N1x5 | -0.0003(15) | 0.0002(7) |
| N1y5 | -0.0003(15) | 0.0002(7) |
| N1z5 | -0.0004(4) | -0.0008(8) |
| N1x6 | 0.001(2) | -0.0003(11) |
| N1y6 | -0.001(2) | 0.0003(11) |
| N1z6 | 0.0005(5) | 0.0009(9) |
| O1x1 | 0.0146(19) | 0.003(2) |
| O1y1 | -0.002(2) | -0.0147(19) |
| O1z1 | 0.0027(6) | 0.0028(6) |
| O1x2 | -0.026(2) | 0.022(2) |
| O1y2 | -0.026(2) | 0.022(2) |
| O1z2 | 0 | 0 |
| O1x3 | -0.0055(15) | -0.0035(15) |
| O1y3 | -0.0077(15) | -0.0048(16) |
| O1z3 | 0.0000(10) | -0.0007(9) |
| O1x4 | -0.0046(16) | -0.0078(15) |
| O1y4 | -0.0033(15) | -0.0056(15) |
| O1z4 | 0.0007(9) | 0.0001(10) |
| O1x5 | 0.00(5) | 0.0021(15) |
| O1y5 | 0.00(5) | -0.0021(15) |
| O1z5 | -0.00004(3) | 0.0019(14) |
| O1x6 | 0.0033(18) | -0.0111(19) |
| O1y6 | -0.0033(18) | 0.0111(19) |
| O1z6 | 0.0007(13) | -0.0011(15) |
| O2x1 | -0.016(2) | -0.023(2) |
| O2y1 | 0.016(2) | 0.023(2) |
| O2z1 | 0 | 0 |
| O2x2 | -0.013(3) | 0.009(2) |
| O2y2 | -0.015(3) | 0.007(2) |
| O2z2 | -0.0020(6) | 0.0011(3) |
| O2x3 | 0.0032(19) | 0.008(2) |
| O2y3 | -0.0085(19) | -0.0063(19) |
| O2z3 | -0.0005(7) | 0.0011(7) |
| O2x4 | -0.0009(19) | 0.0105(19) |
| O2y4 | 0.005(2) | -0.007(2) |
| O2z4 | 0.0012(7) | -0.0002(7) |
| O2x5 | 0.013(2) | -0.019(2) |
| O2y5 | 0.013(2) | -0.019(2) |
| O2z5 | -0.0020(10) | 0.0001(11) |
| O2x6 | 0.001(2) | 0.0006(19) |
| O2y6 | -0.001(2) | 0.000(2) |
| O2z6 | -0.0006(5) | 0.0009(8) |
| C1x1 | 0.0130(15) | 0.0025(14) |
| C1y1 | -0.0069(16) | -0.0113(14) |
| C1z1 | 0.0029(4) | 0.0020(3) |
| C1x2 | -0.0046(12) | 0.0054(13) |
| C1y2 | -0.0046(12) | 0.0054(13) |
| C1z2 | 0 | 0 |
| C1x3 | -0.0045(14) | -0.0020(13) |
| C1y3 | -0.0067(14) | -0.0016(14) |
| C1z3 | -0.0002(5) | -0.0015(5) |
| C1x4 | -0.0038(14) | -0.0057(14) |
| C1y4 | -0.0035(13) | -0.0035(14) |
| C1z4 | 0.0015(5) | -0.0003(5) |
| C1x5 | 0.001(3) | 0.0022(15) |
| C1y5 | 0.000(3) | -0.0025(14) |
| C1z5 | 0.0002(2) | 0.0004(6) |
| C1x6 | -0.0014(16) | -0.0099(18) |
| C1y6 | 0.0014(16) | 0.0099(18) |
| C1z6 | -0.0003(7) | -0.0022(7) |
| C2x1 | 0.004(8) | -0.009(3) |
| C2y1 | 0.001(8) | -0.010(2) |
| C2z1 | -0.0005(7) | -0.00012(16) |
| C2x2 | -0.013(2) | 0.011(2) |
| C2y2 | -0.013(2) | 0.011(2) |
| C2z2 | 0 | 0 |
| C2x3 | -0.0004(13) | -0.0010(9) |
| C2y3 | -0.0038(12) | -0.0001(9) |
| C2z3 | -0.0004(5) | -0.0003(8) |
| C2x4 | -0.0035(12) | -0.0016(10) |
| C2y4 | -0.0007(13) | 0.0007(10) |
| C2z4 | 0.0005(6) | -0.0001(7) |
| C2x5 | 0.000(2) | -0.0011(14) |
| C2y5 | 0.001(2) | -0.0008(13) |
| C2z5 | -0.0003(5) | -0.0001(3) |
| C2x6 | -0.0001(11) | -0.0017(19) |
| C2y6 | 0.0001(11) | 0.0017(19) |
| C2z6 | 0.0002(6) | -0.0002(4) |
| C3x1 | 0.004(2) | -0.0046(15) |
| C3y1 | 0.001(2) | -0.0060(15) |
| C3z1 | -0.0006(4) | -0.00029(18) |
| C3x2 | -0.0074(13) | 0.0060(17) |
| C3y2 | -0.0074(13) | 0.0060(17) |
| C3z2 | 0 | 0 |
| C3x3 | -0.0024(13) | -0.0011(12) |
| C3y3 | -0.0060(12) | -0.0026(12) |
| C3z3 | 0.0000(5) | -0.0008(6) |
| C3x4 | -0.0058(12) | -0.0031(12) |
| C3y4 | -0.0023(12) | -0.0012(12) |
| C3z4 | 0.0006(6) | -0.0005(6) |
| C3x5 | 0.0001(12) | -0.0005(12) |
| C3y5 | 0.0006(13) | 0.0000(12) |
| C3z5 | -0.0005(5) | -0.0006(6) |
| C3x6 | 0.0009(12) | -0.0019(18) |
| C3y6 | -0.0009(12) | 0.0019(18) |
| C3z6 | 0.0006(8) | 0.0010(6) |
| C4x1 | 0.0006(6) | 0.00007(7) |
| C4y1 | -0.0006(6) | -0.00007(7) |
| C4z1 | 0 | 0 |
| C4x2 | -0.0016(2) | 0.014(2) |
| C4y2 | -0.0016(2) | 0.014(2) |
| C4z2 | 0 | 0 |
| C4x3 | 0.0000(5) | 0.00001(11) |
| C4y3 | -0.0011(5) | -0.00025(11) |
| C4z3 | 0.00003(17) | -0.0001(8) |
| C4x4 | -0.0011(5) | 0 |
| C4y4 | 0.0000(5) | 0 |
| C4z4 | 0 | -0.0001(8) |
| C4x5 | 0.0002(4) | -0.0010(17) |
| C4y5 | 0.0002(4) | -0.0010(17) |
| C4z5 | -0.0001(5) | -0.00003(10) |
| C4x6 | 0.0002(5) | -0.001(2) |
| C4y6 | -0.0002(5) | 0.001(2) |
| C4z6 | 0.0002(5) | 0.00004(11) |
| S1x1 | 0.008(17) | -0.0145(15) |
| S1y1 | 0.012(17) | 0.0116(15) |
| S1z1 | 0.0004(5) | 0.0029(10) |
| S1x2 | 0.008(4) | 0.0014(17) |
| S1y2 | 0.008(4) | 0.0014(17) |
| S1z2 | 0 | 0 |
| S1x3 | 0.000(3) | 0.0025(3) |
| S1y3 | 0.002(3) | -0.0001(7) |
| S1z3 | 0.0008(12) | 0.0023(5) |
| S1x4 | -0.002(2) | 0.001(2) |
| S1y4 | 0.001(2) | 0.0023(19) |
| S1z4 | 0.0001(8) | -0.0024(10) |
| S1x5 | 0.000(6) | 0.0020(11) |
| S1y5 | 0.001(6) | 0.0017(11) |
| S1z5 | -0.0011(10) | 0.0003(3) |
| S1x6 | -0.001(2) | 0.0002(2) |
| S1y6 | 0.001(2) | -0.0002(2) |
| S1z6 | 0.0004(14) | 0.0000(3) |
| O3x1 | -0.0020(17) | 0.014(2) |
| O3y1 | 0.017(4) | -0.012(2) |
| O3z1 | 0.0000(11) | -0.0004(8) |
| O3x2 | -0.0028(19) | 0.0008(11) |
| O3y2 | 0.012(4) | -0.009(3) |
| O3z2 | -0.002(2) | -0.0053(14) |
| O3x3 | -0.0008(16) | 0.0005(12) |
| O3y3 | 0.003(3) | 0.000(2) |
| O3z3 | 0.0007(14) | 0.0008(11) |
| O3x4 | -0.0016(15) | -0.0008(12) |
| O3y4 | 0.002(3) | 0.001(2) |
| O3z4 | -0.0010(13) | -0.0034(12) |
| O3x5 | -0.001(2) | -0.0007(12) |
| O3y5 | -0.001(3) | 0.001(2) |
| O3z5 | -0.0002(11) | -0.0007(8) |
| O3x6 | 0.0000(19) | 0.0006(10) |
| O3y6 | 0.001(3) | 0.0003(11) |
| O3z6 | 0.0002(13) | -0.0001(6) |
| H1c2x1 | 0.0041 | -0.0189 |
| H1c2y1 | 0.0019 | -0.0193 |
| H1c2z1 | -0.0008 | -0.0001 |
| H1c2x2 | -0.0222 | 0.0175 |
| H1c2y2 | -0.0222 | 0.0175 |
| H1c2z2 | 0 | 0 |
| H1c2x3 | -0.0004 | -0.0024 |
| H1c2y3 | -0.003 | 0.0007 |
| H1c2z3 | -0.0006 | -0.0001 |
| H1c2x4 | -0.0026 | -0.0016 |
| H1c2y4 | -0.0012 | 0.0021 |
| H1c2z4 | 0.0006 | 0.0001 |
| H1c2x5 | 0.0004 | -0.0014 |
| H1c2y5 | 0.0005 | -0.0014 |
| H1c2z5 | -0.0003 | -0.0001 |
| H1c2x6 | -0.0012 | -0.0013 |
| H1c2y6 | 0.0012 | 0.0013 |
| H1c2z6 | 0.0002 | -0.0003 |
MFM-520-CO2
Chemical data
Structural Formula Sum: C14 H4 N2 O8 Zn2 [ Help ]
Formula weight: 459 Da [ Help ]
Crystallographic data and experimental details
Crystal system: tetragonal [ Help ]
Superspace group name: P42/mnm(α,α,1/2)00qs(-α,α,1/2)0sq0 [ Help ]
Symmetry operations of the superspace group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x1,x2,x3,x4,x5 |
| 2 | -x1,-x2,x3,x3-x4+1/2,x3-x5 |
| 3 | -x2+1/2,x1+1/2,x3+1/2,x3-x5,x4 |
| 4 | x2+1/2,-x1+1/2,x3+1/2,x5,x3-x4+1/2 |
| 5 | -x1+1/2,x2+1/2,-x3+1/2,-x3+x5+1/2,-x3+x4 |
| 6 | x1+1/2,-x2+1/2,-x3+1/2,-x5+1/2,-x4+1/2 |
| 7 | x2,x1,-x3,-x3+x4,-x5+1/2 |
| 8 | -x2,-x1,-x3,-x4+1/2,-x3+x5+1/2 |
| 9 | -x1,-x2,-x3,-x4,-x5 |
| 10 | x1,x2,-x3,-x3+x4+1/2,-x3+x5 |
| 11 | x2+1/2,-x1+1/2,-x3+1/2,-x3+x5,-x4 |
| 12 | -x2+1/2,x1+1/2,-x3+1/2,-x5,-x3+x4+1/2 |
| 13 | x1+1/2,-x2+1/2,x3+1/2,x3-x5+1/2,x3-x4 |
| 14 | -x1+1/2,x2+1/2,x3+1/2,x5+1/2,x4+1/2 |
| 15 | -x2,-x1,x3,x3-x4,x5+1/2 |
| 16 | x2,x1,x3,x4+1/2,x3-x5+1/2 |
a: 7.0745(15) Å [ Help ]
b: 7.0745(15) Å [ Help ]
c: 19.764(3) Å [ Help ]
α: 90 ° [ Help ]
β: 90 ° [ Help ]
γ: 90 ° [ Help ]
Volume: 989.2(3) Å3 [ Help ]
Modulation dimension: 2 [ Help ]
Measured independent wave vectors: (Show/hide table) [ Help ]
| Wave vector id | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.124125 | 0.124125 | 0.500000 |
| 2 | -0.124125 | 0.124125 | 0.500000 |
Z: 2 [ Help ]
Cell determination reflection Nb.: 2323 [ Help ]
θ(min) for cell determination: 3.31 ° [ Help ]
θ(max) for cell determination: 37.59 ° [ Help ]
Cell measurement temperature: 290 K [ Help ]
μ: 3.205 mm-1 [ Help ]
Absorption correction type: multi-scan [ Help ]
Absorption correction remarks: CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. [ Help ]
Minimum transmission factor: 0.357 [ Help ]
Maximum transmission factor: 1 [ Help ]
Refinement details
Total nb. of reflections: 3744 [ Help ]
Nb. of observed reflections: 1108 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: F [ Help ]
R(obs): 0.1996 [ Help ]
wR(obs): 0.2720 [ Help ]
R(all): 0.3726 [ Help ]
wR(all): 0.2808 [ Help ]
S(all): 4.53 [ Help ]
S(obs): 8.47 [ Help ]
Nb. of reflections: 3744 [ Help ]
Nb. of parameters: 152 [ Help ]
Number of restraints: 15 [ Help ]
Number of constraints: 28 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(F)+0.0001F2) [ Help ]
Refinement of hydrogen atoms: constr [ Help ]
Δ/σ(max): 0.0453 [ Help ]
Δ/σ(mean): 0.0064 [ Help ]
Δρ(max): 6.32 e_Å-3 [ Help ]
Δρ(min): -4.39 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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Zn1 | Zn | 0 | 1 | 0.27847(10) | Uani | 0.0216(8) | 4 | 1 | d | . | . | . |
| N1 | N | 0 | 1 | 0.1741(5) | Uani | 0.072(8) | 4 | 1 | d | . | . | . |
| O1 | O | 0.2304(9) | 0.7696(9) | 0.2516(5) | Uani | 0.073(5) | 8 | 1 | d | . | . | . |
| O2 | O | 0.1469(12) | 1.1469(12) | 0.3390(5) | Uani | 0.116(6) | 8 | 1 | d | . | . | . |
| C1 | C | 0.2457(8) | 0.7543(8) | 0.1885(4) | Uani | 0.113(11) | 8 | 1 | d | . | . | . |
| C2 | C | 0.1216(8) | 0.8784(8) | 0.0741(4) | Uani | 0.070(4) | 8 | 1 | d | . | . | . |
| C3 | C | 0.1227(8) | 0.8773(8) | 0.1458(5) | Uani | 0.070(4) | 8 | 1 | d | . | . | . |
| C4 | C | 0 | 1 | 0.0386(3) | Uani | 0.070(4) | 4 | 1 | d | . | . | . |
| H1c2 | H | 0.204336 | 0.795664 | 0.04968 | Uiso | 0.0845 | 8 | 1 | d | . | . | . |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| Zn1 | Zn | 0.0282(15) | 0.0282(15) | 0.0086(13) | -0.0075(16) | 0 | 0 |
| N1 | N | 0.091(14) | 0.091(14) | 0.033(13) | -0.052(19) | 0 | 0 |
| O1 | O | 0.105(9) | 0.105(9) | 0.010(6) | -0.082(11) | -0.008(6) | 0.008(6) |
| O2 | O | 0.162(12) | 0.162(12) | 0.024(7) | 0.006(16) | 0.007(7) | 0.007(7) |
| C1 | C | 0.16(2) | 0.16(2) | 0.026(14) | -0.02(2) | -0.021(12) | 0.021(12) |
| C2 | C | 0.094(8) | 0.094(8) | 0.024(6) | -0.050(10) | -0.007(6) | 0.007(6) |
| C3 | C | 0.094(8) | 0.094(8) | 0.024(6) | -0.050(10) | -0.007(6) | 0.007(6) |
| C4 | C | 0.094(8) | 0.094(8) | 0.024(6) | -0.050(10) | -0.007(6) | 0.007(6) |
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 | q_2 |
|---|---|---|
| 1 | 1 | 0 |
| 2 | 0 | 1 |
| 3 | -1 | 1 |
| 4 | 1 | 1 |
| 5 | 2 | 0 |
| 6 | 0 | 2 |
Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Displacement axis | Wave vector code |
|---|---|---|---|
| Zn1x1 | Zn1 | x | 1 |
| Zn1y1 | Zn1 | y | 1 |
| Zn1z1 | Zn1 | z | 1 |
| Zn1x2 | Zn1 | x | 2 |
| Zn1y2 | Zn1 | y | 2 |
| Zn1z2 | Zn1 | z | 2 |
| Zn1x3 | Zn1 | x | 3 |
| Zn1y3 | Zn1 | y | 3 |
| Zn1z3 | Zn1 | z | 3 |
| Zn1x4 | Zn1 | x | 4 |
| Zn1y4 | Zn1 | y | 4 |
| Zn1z4 | Zn1 | z | 4 |
| Zn1x5 | Zn1 | x | 5 |
| Zn1y5 | Zn1 | y | 5 |
| Zn1z5 | Zn1 | z | 5 |
| Zn1x6 | Zn1 | x | 6 |
| Zn1y6 | Zn1 | y | 6 |
| Zn1z6 | Zn1 | z | 6 |
| N1x1 | N1 | x | 1 |
| N1y1 | N1 | y | 1 |
| N1z1 | N1 | z | 1 |
| N1x2 | N1 | x | 2 |
| N1y2 | N1 | y | 2 |
| N1z2 | N1 | z | 2 |
| N1x3 | N1 | x | 3 |
| N1y3 | N1 | y | 3 |
| N1z3 | N1 | z | 3 |
| N1x4 | N1 | x | 4 |
| N1y4 | N1 | y | 4 |
| N1z4 | N1 | z | 4 |
| N1x5 | N1 | x | 5 |
| N1y5 | N1 | y | 5 |
| N1z5 | N1 | z | 5 |
| N1x6 | N1 | x | 6 |
| N1y6 | N1 | y | 6 |
| N1z6 | N1 | z | 6 |
| O1x1 | O1 | x | 1 |
| O1y1 | O1 | y | 1 |
| O1z1 | O1 | z | 1 |
| O1x2 | O1 | x | 2 |
| O1y2 | O1 | y | 2 |
| O1z2 | O1 | z | 2 |
| O1x3 | O1 | x | 3 |
| O1y3 | O1 | y | 3 |
| O1z3 | O1 | z | 3 |
| O1x4 | O1 | x | 4 |
| O1y4 | O1 | y | 4 |
| O1z4 | O1 | z | 4 |
| O1x5 | O1 | x | 5 |
| O1y5 | O1 | y | 5 |
| O1z5 | O1 | z | 5 |
| O1x6 | O1 | x | 6 |
| O1y6 | O1 | y | 6 |
| O1z6 | O1 | z | 6 |
| O2x1 | O2 | x | 1 |
| O2y1 | O2 | y | 1 |
| O2z1 | O2 | z | 1 |
| O2x2 | O2 | x | 2 |
| O2y2 | O2 | y | 2 |
| O2z2 | O2 | z | 2 |
| O2x3 | O2 | x | 3 |
| O2y3 | O2 | y | 3 |
| O2z3 | O2 | z | 3 |
| O2x4 | O2 | x | 4 |
| O2y4 | O2 | y | 4 |
| O2z4 | O2 | z | 4 |
| O2x5 | O2 | x | 5 |
| O2y5 | O2 | y | 5 |
| O2z5 | O2 | z | 5 |
| O2x6 | O2 | x | 6 |
| O2y6 | O2 | y | 6 |
| O2z6 | O2 | z | 6 |
| C1x1 | C1 | x | 1 |
| C1y1 | C1 | y | 1 |
| C1z1 | C1 | z | 1 |
| C1x2 | C1 | x | 2 |
| C1y2 | C1 | y | 2 |
| C1z2 | C1 | z | 2 |
| C1x3 | C1 | x | 3 |
| C1y3 | C1 | y | 3 |
| C1z3 | C1 | z | 3 |
| C1x4 | C1 | x | 4 |
| C1y4 | C1 | y | 4 |
| C1z4 | C1 | z | 4 |
| C1x5 | C1 | x | 5 |
| C1y5 | C1 | y | 5 |
| C1z5 | C1 | z | 5 |
| C1x6 | C1 | x | 6 |
| C1y6 | C1 | y | 6 |
| C1z6 | C1 | z | 6 |
| C2x1 | C2 | x | 1 |
| C2y1 | C2 | y | 1 |
| C2z1 | C2 | z | 1 |
| C2x2 | C2 | x | 2 |
| C2y2 | C2 | y | 2 |
| C2z2 | C2 | z | 2 |
| C2x3 | C2 | x | 3 |
| C2y3 | C2 | y | 3 |
| C2z3 | C2 | z | 3 |
| C2x4 | C2 | x | 4 |
| C2y4 | C2 | y | 4 |
| C2z4 | C2 | z | 4 |
| C2x5 | C2 | x | 5 |
| C2y5 | C2 | y | 5 |
| C2z5 | C2 | z | 5 |
| C2x6 | C2 | x | 6 |
| C2y6 | C2 | y | 6 |
| C2z6 | C2 | z | 6 |
| C3x1 | C3 | x | 1 |
| C3y1 | C3 | y | 1 |
| C3z1 | C3 | z | 1 |
| C3x2 | C3 | x | 2 |
| C3y2 | C3 | y | 2 |
| C3z2 | C3 | z | 2 |
| C3x3 | C3 | x | 3 |
| C3y3 | C3 | y | 3 |
| C3z3 | C3 | z | 3 |
| C3x4 | C3 | x | 4 |
| C3y4 | C3 | y | 4 |
| C3z4 | C3 | z | 4 |
| C3x5 | C3 | x | 5 |
| C3y5 | C3 | y | 5 |
| C3z5 | C3 | z | 5 |
| C3x6 | C3 | x | 6 |
| C3y6 | C3 | y | 6 |
| C3z6 | C3 | z | 6 |
| C4x1 | C4 | x | 1 |
| C4y1 | C4 | y | 1 |
| C4z1 | C4 | z | 1 |
| C4x2 | C4 | x | 2 |
| C4y2 | C4 | y | 2 |
| C4z2 | C4 | z | 2 |
| C4x3 | C4 | x | 3 |
| C4y3 | C4 | y | 3 |
| C4z3 | C4 | z | 3 |
| C4x4 | C4 | x | 4 |
| C4y4 | C4 | y | 4 |
| C4z4 | C4 | z | 4 |
| C4x5 | C4 | x | 5 |
| C4y5 | C4 | y | 5 |
| C4z5 | C4 | z | 5 |
| C4x6 | C4 | x | 6 |
| C4y6 | C4 | y | 6 |
| C4z6 | C4 | z | 6 |
| H1c2x1 | H1c2 | x | 1 |
| H1c2y1 | H1c2 | y | 1 |
| H1c2z1 | H1c2 | z | 1 |
| H1c2x2 | H1c2 | x | 2 |
| H1c2y2 | H1c2 | y | 2 |
| H1c2z2 | H1c2 | z | 2 |
| H1c2x3 | H1c2 | x | 3 |
| H1c2y3 | H1c2 | y | 3 |
| H1c2z3 | H1c2 | z | 3 |
| H1c2x4 | H1c2 | x | 4 |
| H1c2y4 | H1c2 | y | 4 |
| H1c2z4 | H1c2 | z | 4 |
| H1c2x5 | H1c2 | x | 5 |
| H1c2y5 | H1c2 | y | 5 |
| H1c2z5 | H1c2 | z | 5 |
| H1c2x6 | H1c2 | x | 6 |
| H1c2y6 | H1c2 | y | 6 |
| H1c2z6 | H1c2 | z | 6 |
Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| Zn1x1 | 0.0322(3) | 0.0385(3) |
| Zn1y1 | -0.0322(3) | -0.0385(3) |
| Zn1z1 | 0 | 0 |
| Zn1x2 | -0.0379(3) | 0.0317(3) |
| Zn1y2 | -0.0379(3) | 0.0317(3) |
| Zn1z2 | 0 | 0 |
| Zn1x3 | 0.0002(5) | 0 |
| Zn1y3 | 0.0067(8) | 0 |
| Zn1z3 | 0 | 0.0001(2) |
| Zn1x4 | -0.00119(15) | 0.0066(8) |
| Zn1y4 | -0.00004(9) | 0.0002(5) |
| Zn1z4 | 0.0001(2) | 0.00001(4) |
| Zn1x5 | -0.0065(9) | -0.00118(17) |
| Zn1y5 | -0.0065(9) | -0.00118(17) |
| Zn1z5 | 0.00034(6) | -0.0019(3) |
| Zn1x6 | 0.0065(9) | 0.00118(17) |
| Zn1y6 | -0.0065(9) | -0.00118(17) |
| Zn1z6 | 0.00003(6) | -0.0002(3) |
| N1x1 | 0.0125(19) | 0.0076(12) |
| N1y1 | -0.0125(19) | -0.0076(12) |
| N1z1 | 0 | 0 |
| N1x2 | -0.0119(13) | 0.020(2) |
| N1y2 | -0.0119(13) | 0.020(2) |
| N1z2 | 0 | 0 |
| N1x3 | -0.010(2) | 0 |
| N1y3 | -0.006(2) | 0 |
| N1z3 | 0 | 0.0003(7) |
| N1x4 | -0.0027(11) | -0.005(2) |
| N1y4 | -0.0046(10) | -0.009(2) |
| N1z4 | 0.0003(6) | -0.0001(3) |
| N1x5 | 0.0019(15) | -0.0010(8) |
| N1y5 | 0.0019(15) | -0.0010(8) |
| N1z5 | -0.0003(4) | -0.0005(8) |
| N1x6 | 0.006(3) | -0.0032(16) |
| N1y6 | -0.006(3) | 0.0032(16) |
| N1z6 | -0.0003(4) | -0.0005(8) |
| O1x1 | 0.0303(19) | 0.021(2) |
| O1y1 | -0.020(2) | -0.0305(19) |
| O1z1 | 0.0001(5) | 0.0001(5) |
| O1x2 | -0.0439(18) | 0.0291(18) |
| O1y2 | -0.0439(18) | 0.0291(18) |
| O1z2 | 0 | 0 |
| O1x3 | -0.0069(17) | 0.0150(15) |
| O1y3 | -0.0047(16) | 0.0122(15) |
| O1z3 | 0.0009(7) | 0.0003(8) |
| O1x4 | -0.0122(15) | -0.0048(16) |
| O1y4 | -0.0149(15) | -0.0071(17) |
| O1z4 | 0.0003(8) | -0.0009(7) |
| O1x5 | 0.00008(2) | 0.0039(11) |
| O1y5 | 0.00015(4) | -0.0039(11) |
| O1z5 | -0.000002(11) | 0.0002(11) |
| O1x6 | 0.0038(16) | -0.0079(16) |
| O1y6 | -0.0038(16) | 0.0079(16) |
| O1z6 | 0.0008(11) | -0.0010(12) |
| O2x1 | -0.008(2) | -0.016(2) |
| O2y1 | 0.008(2) | 0.016(2) |
| O2z1 | 0 | 0 |
| O2x2 | -0.023(3) | 0.016(2) |
| O2y2 | -0.025(3) | 0.011(2) |
| O2z2 | -0.0013(6) | 0.0007(3) |
| O2x3 | 0.000(2) | -0.0150(19) |
| O2y3 | 0.007(2) | 0.012(2) |
| O2z3 | 0.0002(8) | 0.0004(8) |
| O2x4 | 0.006(2) | 0.012(2) |
| O2y4 | -0.013(2) | -0.008(2) |
| O2z4 | 0.0002(8) | 0.0003(8) |
| O2x5 | 0.006(3) | -0.012(3) |
| O2y5 | 0.006(3) | -0.012(3) |
| O2z5 | 0.0004(13) | -0.0002(13) |
| O2x6 | 0.000(2) | 0.0025(18) |
| O2y6 | -0.002(2) | 0.0013(17) |
| O2z6 | -0.0004(5) | 0.0006(8) |
| C1x1 | 0.0287(18) | 0.0145(16) |
| C1y1 | -0.0242(18) | -0.0211(16) |
| C1z1 | 0.0018(4) | 0.0012(3) |
| C1x2 | -0.0103(14) | 0.0131(14) |
| C1y2 | -0.0103(14) | 0.0131(14) |
| C1z2 | 0 | 0 |
| C1x3 | -0.0059(14) | 0.0111(13) |
| C1y3 | -0.0048(14) | 0.0084(13) |
| C1z3 | 0.0011(5) | 0.0000(5) |
| C1x4 | -0.0096(13) | -0.0012(14) |
| C1y4 | -0.0125(13) | -0.0013(14) |
| C1z4 | -0.0005(5) | -0.0010(5) |
| C1x5 | 0.002(2) | 0.0033(11) |
| C1y5 | -0.001(2) | -0.0041(11) |
| C1z5 | 0.0001(2) | 0.0003(6) |
| C1x6 | 0.0007(14) | -0.0080(17) |
| C1y6 | -0.0007(14) | 0.0080(17) |
| C1z6 | -0.0007(7) | -0.0010(8) |
| C2x1 | 0.010(7) | -0.004(2) |
| C2y1 | -0.007(7) | -0.008(2) |
| C2z1 | -0.0019(7) | -0.00045(16) |
| C2x2 | -0.005(2) | 0.0137(19) |
| C2y2 | -0.005(2) | 0.0137(19) |
| C2z2 | 0 | 0 |
| C2x3 | -0.0048(17) | 0.0052(15) |
| C2y3 | -0.002(2) | 0.0034(16) |
| C2z3 | 0.0004(6) | 0.0002(8) |
| C2x4 | -0.0029(19) | 0.0023(17) |
| C2y4 | -0.0066(17) | 0.0025(16) |
| C2z4 | -0.0003(6) | -0.0003(8) |
| C2x5 | 0.001(3) | -0.0012(19) |
| C2y5 | 0.000(3) | -0.0018(19) |
| C2z5 | -0.0001(5) | 0.0000(3) |
| C2x6 | -0.0007(11) | -0.008(3) |
| C2y6 | 0.0007(11) | 0.008(3) |
| C2z6 | -0.0003(6) | -0.0007(4) |
| C3x1 | 0.013(2) | 0.0023(16) |
| C3y1 | -0.010(2) | -0.0092(16) |
| C3z1 | -0.0016(3) | -0.00079(16) |
| C3x2 | -0.0090(14) | 0.0147(15) |
| C3y2 | -0.0090(14) | 0.0147(15) |
| C3z2 | 0 | 0 |
| C3x3 | -0.0082(17) | 0.0071(12) |
| C3y3 | -0.0040(18) | 0.0052(12) |
| C3z3 | 0.0003(3) | 0.0001(7) |
| C3x4 | -0.0066(14) | 0.0000(16) |
| C3y4 | -0.0106(14) | -0.0022(15) |
| C3z4 | -0.0001(6) | -0.0004(5) |
| C3x5 | 0.0015(13) | -0.0004(12) |
| C3y5 | 0.0008(13) | -0.0014(12) |
| C3z5 | -0.0005(5) | -0.0006(6) |
| C3x6 | 0.0026(17) | -0.007(2) |
| C3y6 | -0.0026(17) | 0.007(2) |
| C3z6 | -0.0002(7) | -0.0004(5) |
| C4x1 | 0.0032(7) | 0.00039(9) |
| C4y1 | -0.0032(7) | -0.00039(9) |
| C4z1 | 0 | 0 |
| C4x2 | -0.0023(2) | 0.019(2) |
| C4y2 | -0.0023(2) | 0.019(2) |
| C4z2 | 0 | 0 |
| C4x3 | -0.0026(10) | 0 |
| C4y3 | -0.0014(10) | 0 |
| C4z3 | 0 | 0.0001(8) |
| C4x4 | -0.0013(10) | -0.0003(2) |
| C4y4 | -0.0025(10) | -0.0006(2) |
| C4z4 | 0.0000(2) | -0.0001(8) |
| C4x5 | 0.0004(6) | -0.002(2) |
| C4y5 | 0.0004(6) | -0.002(2) |
| C4z5 | -0.0002(5) | -0.00005(12) |
| C4x6 | 0.0013(7) | -0.005(3) |
| C4y6 | -0.0013(7) | 0.005(3) |
| C4z6 | 0.0000(4) | 0.00000(11) |
| H1c2x1 | 0.009 | -0.01 |
| H1c2y1 | -0.0055 | -0.0123 |
| H1c2z1 | -0.0034 | -0.0005 |
| H1c2x2 | -0.0053 | 0.0097 |
| H1c2y2 | -0.0052 | 0.0097 |
| H1c2z2 | 0 | 0 |
| H1c2x3 | -0.0025 | 0.0071 |
| H1c2y3 | 0.0002 | 0.0047 |
| H1c2z3 | 0.0006 | 0.0001 |
| H1c2x4 | -0.0013 | 0.0046 |
| H1c2y4 | -0.0046 | 0.006 |
| H1c2z4 | -0.0006 | -0.0003 |
| H1c2x5 | 0.0012 | -0.0013 |
| H1c2y5 | -0.0002 | -0.0018 |
| H1c2z5 | -0.0001 | 0 |
| H1c2x6 | -0.0038 | -0.0072 |
| H1c2y6 | 0.0039 | 0.0072 |
| H1c2z6 | -0.0006 | -0.0005 |
MFM-520-SO2-intermediate
Chemical data
Structural Formula Sum: C15 H4 N2 O10 Zn2 [ Help ]
Formula weight: 503 Da [ Help ]
Crystallographic data and experimental details
Crystal system: tetragonal [ Help ]
Superspace group name: P42/mnm(α,α,1/2)00qs(-α,α,1/2)0sq0 [ Help ]
Symmetry operations of the superspace group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x1,x2,x3,x4,x5 |
| 2 | -x1,-x2,x3,x3-x4+1/2,x3-x5 |
| 3 | -x2+1/2,x1+1/2,x3+1/2,x3-x5,x4 |
| 4 | x2+1/2,-x1+1/2,x3+1/2,x5,x3-x4+1/2 |
| 5 | -x1+1/2,x2+1/2,-x3+1/2,-x3+x5+1/2,-x3+x4 |
| 6 | x1+1/2,-x2+1/2,-x3+1/2,-x5+1/2,-x4+1/2 |
| 7 | x2,x1,-x3,-x3+x4,-x5+1/2 |
| 8 | -x2,-x1,-x3,-x4+1/2,-x3+x5+1/2 |
| 9 | -x1,-x2,-x3,-x4,-x5 |
| 10 | x1,x2,-x3,-x3+x4+1/2,-x3+x5 |
| 11 | x2+1/2,-x1+1/2,-x3+1/2,-x3+x5,-x4 |
| 12 | -x2+1/2,x1+1/2,-x3+1/2,-x5,-x3+x4+1/2 |
| 13 | x1+1/2,-x2+1/2,x3+1/2,x3-x5+1/2,x3-x4 |
| 14 | -x1+1/2,x2+1/2,x3+1/2,x5+1/2,x4+1/2 |
| 15 | -x2,-x1,x3,x3-x4,x5+1/2 |
| 16 | x2,x1,x3,x4+1/2,x3-x5+1/2 |
a: 7.0585(13) Å [ Help ]
b: 7.0585(13) Å [ Help ]
c: 19.806(3) Å [ Help ]
α: 90 ° [ Help ]
β: 90 ° [ Help ]
γ: 90 ° [ Help ]
Volume: 986.8(3) Å3 [ Help ]
Modulation dimension: 2 [ Help ]
Measured independent wave vectors: (Show/hide table) [ Help ]
| Wave vector id | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.1243(3) | 0.1243(3) | 0.500000 |
| 2 | -0.1243(3) | 0.1243(3) | 0.500000 |
Z: 2 [ Help ]
Cell determination reflection Nb.: 2908 [ Help ]
θ(min) for cell determination: 2.2 ° [ Help ]
θ(max) for cell determination: 28.87 ° [ Help ]
Cell measurement temperature: 270 K [ Help ]
μ: 3.231 mm-1 [ Help ]
Absorption correction type: multi-scan [ Help ]
Absorption correction remarks: CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. [ Help ]
Minimum transmission factor: 0.224 [ Help ]
Maximum transmission factor: 1 [ Help ]
Refinement details
Total nb. of reflections: 3736 [ Help ]
Nb. of observed reflections: 1048 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: F [ Help ]
R(obs): 0.2205 [ Help ]
wR(obs): 0.2847 [ Help ]
R(all): 0.3837 [ Help ]
wR(all): 0.2975 [ Help ]
S(all): 4.36 [ Help ]
S(obs): 8.32 [ Help ]
Nb. of reflections: 3736 [ Help ]
Nb. of parameters: 164 [ Help ]
Number of restraints: 17 [ Help ]
Number of constraints: 36 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(F)+0.0001F2) [ Help ]
Refinement of hydrogen atoms: constr [ Help ]
Δ/σ(max): 0.0100 [ Help ]
Δ/σ(mean): 0.0015 [ Help ]
Δρ(max): 5.27 e_Å-3 [ Help ]
Δρ(min): -4.37 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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Zn1 | Zn | 0 | 1 | 0.27747(12) | Uani | 0.0370(9) | 4 | 1 | d | . | . | . |
| N1 | N | 0 | 1 | 0.1763(4) | Uani | 0.103(4) | 4 | 1 | d | . | . | . |
| O1 | O | 0.2277(8) | 0.7723(8) | 0.2526(5) | Uani | 0.103(4) | 8 | 1 | d | . | . | . |
| O2 | O | 0.1442(12) | 1.1442(12) | 0.3406(5) | Uani | 0.103(4) | 8 | 1 | d | . | . | . |
| C1 | C | 0.2355(8) | 0.7645(8) | 0.1920(4) | Uani | 0.089(8) | 8 | 1 | d | . | . | . |
| C2 | C | 0.11138(10) | 0.88862(10) | 0.07539(3) | Uani | 0.091(4) | 8 | 1 | d | . | . | . |
| C3 | C | 0.10217(12) | 0.89783(12) | 0.1416(4) | Uani | 0.091(4) | 8 | 1 | d | . | . | . |
| C4 | C | 0 | 1 | 0.039881(10) | Uani | 0.091(4) | 4 | 1 | d | . | . | . |
| C5 | C | 0.5 | 0.5 | 0 | Uani | 0.34(7) | 2 | 1 | d | . | . | . |
| O3 | O | 0.3723(11) | 0.3723(11) | 0 | Uani | 0.32(4) | 4 | 1 | d | . | . | . |
| H1c2 | H | 0.196584 | 0.803416 | 0.053542 | Uiso | 0.1094 | 8 | 1 | d | . | . | . |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| Zn1 | Zn | 0.0488(16) | 0.0488(16) | 0.0133(14) | -0.0109(16) | 0 | 0 |
| N1 | N | 0.148(7) | 0.148(7) | 0.013(4) | -0.086(9) | 0 | 0 |
| O1 | O | 0.148(7) | 0.148(7) | 0.013(4) | -0.086(9) | 0 | 0 |
| O2 | O | 0.148(7) | 0.148(7) | 0.013(4) | -0.086(9) | 0 | 0 |
| C1 | C | 0.091(12) | 0.091(12) | 0.087(18) | 0.002(15) | -0.022(11) | 0.022(11) |
| C2 | C | 0.123(8) | 0.123(8) | 0.027(6) | -0.038(10) | -0.017(6) | 0.017(6) |
| C3 | C | 0.123(8) | 0.123(8) | 0.027(6) | -0.038(10) | -0.017(6) | 0.017(6) |
| C4 | C | 0.123(8) | 0.123(8) | 0.027(6) | -0.038(10) | -0.017(6) | 0.017(6) |
| C5 | C | 0.43(13) | 0.43(13) | 0.14(10) | 0.24(18) | 0 | 0 |
| O3 | O | 0.32(5) | 0.32(5) | 0.32(8) | -0.21(6) | 0 | 0 |
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 | q_2 |
|---|---|---|
| 1 | 1 | 0 |
| 2 | 0 | 1 |
| 3 | 1 | 1 |
| 4 | 1 | -1 |
| 5 | 2 | 0 |
| 6 | 0 | 2 |
Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Displacement axis | Wave vector code |
|---|---|---|---|
| Zn1x1 | Zn1 | x | 1 |
| Zn1y1 | Zn1 | y | 1 |
| Zn1z1 | Zn1 | z | 1 |
| Zn1x2 | Zn1 | x | 2 |
| Zn1y2 | Zn1 | y | 2 |
| Zn1z2 | Zn1 | z | 2 |
| Zn1x3 | Zn1 | x | 3 |
| Zn1y3 | Zn1 | y | 3 |
| Zn1z3 | Zn1 | z | 3 |
| Zn1x4 | Zn1 | x | 4 |
| Zn1y4 | Zn1 | y | 4 |
| Zn1z4 | Zn1 | z | 4 |
| Zn1x5 | Zn1 | x | 5 |
| Zn1y5 | Zn1 | y | 5 |
| Zn1z5 | Zn1 | z | 5 |
| Zn1x6 | Zn1 | x | 6 |
| Zn1y6 | Zn1 | y | 6 |
| Zn1z6 | Zn1 | z | 6 |
| N1x1 | N1 | x | 1 |
| N1y1 | N1 | y | 1 |
| N1z1 | N1 | z | 1 |
| N1x2 | N1 | x | 2 |
| N1y2 | N1 | y | 2 |
| N1z2 | N1 | z | 2 |
| N1x3 | N1 | x | 3 |
| N1y3 | N1 | y | 3 |
| N1z3 | N1 | z | 3 |
| N1x4 | N1 | x | 4 |
| N1y4 | N1 | y | 4 |
| N1z4 | N1 | z | 4 |
| N1x5 | N1 | x | 5 |
| N1y5 | N1 | y | 5 |
| N1z5 | N1 | z | 5 |
| N1x6 | N1 | x | 6 |
| N1y6 | N1 | y | 6 |
| N1z6 | N1 | z | 6 |
| O1x1 | O1 | x | 1 |
| O1y1 | O1 | y | 1 |
| O1z1 | O1 | z | 1 |
| O1x2 | O1 | x | 2 |
| O1y2 | O1 | y | 2 |
| O1z2 | O1 | z | 2 |
| O1x3 | O1 | x | 3 |
| O1y3 | O1 | y | 3 |
| O1z3 | O1 | z | 3 |
| O1x4 | O1 | x | 4 |
| O1y4 | O1 | y | 4 |
| O1z4 | O1 | z | 4 |
| O1x5 | O1 | x | 5 |
| O1y5 | O1 | y | 5 |
| O1z5 | O1 | z | 5 |
| O1x6 | O1 | x | 6 |
| O1y6 | O1 | y | 6 |
| O1z6 | O1 | z | 6 |
| O2x1 | O2 | x | 1 |
| O2y1 | O2 | y | 1 |
| O2z1 | O2 | z | 1 |
| O2x2 | O2 | x | 2 |
| O2y2 | O2 | y | 2 |
| O2z2 | O2 | z | 2 |
| O2x3 | O2 | x | 3 |
| O2y3 | O2 | y | 3 |
| O2z3 | O2 | z | 3 |
| O2x4 | O2 | x | 4 |
| O2y4 | O2 | y | 4 |
| O2z4 | O2 | z | 4 |
| O2x5 | O2 | x | 5 |
| O2y5 | O2 | y | 5 |
| O2z5 | O2 | z | 5 |
| O2x6 | O2 | x | 6 |
| O2y6 | O2 | y | 6 |
| O2z6 | O2 | z | 6 |
| C1x1 | C1 | x | 1 |
| C1y1 | C1 | y | 1 |
| C1z1 | C1 | z | 1 |
| C1x2 | C1 | x | 2 |
| C1y2 | C1 | y | 2 |
| C1z2 | C1 | z | 2 |
| C1x3 | C1 | x | 3 |
| C1y3 | C1 | y | 3 |
| C1z3 | C1 | z | 3 |
| C1x4 | C1 | x | 4 |
| C1y4 | C1 | y | 4 |
| C1z4 | C1 | z | 4 |
| C1x5 | C1 | x | 5 |
| C1y5 | C1 | y | 5 |
| C1z5 | C1 | z | 5 |
| C1x6 | C1 | x | 6 |
| C1y6 | C1 | y | 6 |
| C1z6 | C1 | z | 6 |
| C2x1 | C2 | x | 1 |
| C2y1 | C2 | y | 1 |
| C2z1 | C2 | z | 1 |
| C2x2 | C2 | x | 2 |
| C2y2 | C2 | y | 2 |
| C2z2 | C2 | z | 2 |
| C2x3 | C2 | x | 3 |
| C2y3 | C2 | y | 3 |
| C2z3 | C2 | z | 3 |
| C2x4 | C2 | x | 4 |
| C2y4 | C2 | y | 4 |
| C2z4 | C2 | z | 4 |
| C2x5 | C2 | x | 5 |
| C2y5 | C2 | y | 5 |
| C2z5 | C2 | z | 5 |
| C2x6 | C2 | x | 6 |
| C2y6 | C2 | y | 6 |
| C2z6 | C2 | z | 6 |
| C3x1 | C3 | x | 1 |
| C3y1 | C3 | y | 1 |
| C3z1 | C3 | z | 1 |
| C3x2 | C3 | x | 2 |
| C3y2 | C3 | y | 2 |
| C3z2 | C3 | z | 2 |
| C3x3 | C3 | x | 3 |
| C3y3 | C3 | y | 3 |
| C3z3 | C3 | z | 3 |
| C3x4 | C3 | x | 4 |
| C3y4 | C3 | y | 4 |
| C3z4 | C3 | z | 4 |
| C3x5 | C3 | x | 5 |
| C3y5 | C3 | y | 5 |
| C3z5 | C3 | z | 5 |
| C3x6 | C3 | x | 6 |
| C3y6 | C3 | y | 6 |
| C3z6 | C3 | z | 6 |
| C4x1 | C4 | x | 1 |
| C4y1 | C4 | y | 1 |
| C4z1 | C4 | z | 1 |
| C4x2 | C4 | x | 2 |
| C4y2 | C4 | y | 2 |
| C4z2 | C4 | z | 2 |
| C4x3 | C4 | x | 3 |
| C4y3 | C4 | y | 3 |
| C4z3 | C4 | z | 3 |
| C4x4 | C4 | x | 4 |
| C4y4 | C4 | y | 4 |
| C4z4 | C4 | z | 4 |
| C4x5 | C4 | x | 5 |
| C4y5 | C4 | y | 5 |
| C4z5 | C4 | z | 5 |
| C4x6 | C4 | x | 6 |
| C4y6 | C4 | y | 6 |
| C4z6 | C4 | z | 6 |
| C5x1 | C5 | x | 1 |
| C5y1 | C5 | y | 1 |
| C5z1 | C5 | z | 1 |
| C5x2 | C5 | x | 2 |
| C5y2 | C5 | y | 2 |
| C5z2 | C5 | z | 2 |
| C5x3 | C5 | x | 3 |
| C5y3 | C5 | y | 3 |
| C5z3 | C5 | z | 3 |
| C5x4 | C5 | x | 4 |
| C5y4 | C5 | y | 4 |
| C5z4 | C5 | z | 4 |
| C5x5 | C5 | x | 5 |
| C5y5 | C5 | y | 5 |
| C5z5 | C5 | z | 5 |
| C5x6 | C5 | x | 6 |
| C5y6 | C5 | y | 6 |
| C5z6 | C5 | z | 6 |
| O3x1 | O3 | x | 1 |
| O3y1 | O3 | y | 1 |
| O3z1 | O3 | z | 1 |
| O3x2 | O3 | x | 2 |
| O3y2 | O3 | y | 2 |
| O3z2 | O3 | z | 2 |
| O3x3 | O3 | x | 3 |
| O3y3 | O3 | y | 3 |
| O3z3 | O3 | z | 3 |
| O3x4 | O3 | x | 4 |
| O3y4 | O3 | y | 4 |
| O3z4 | O3 | z | 4 |
| O3x5 | O3 | x | 5 |
| O3y5 | O3 | y | 5 |
| O3z5 | O3 | z | 5 |
| O3x6 | O3 | x | 6 |
| O3y6 | O3 | y | 6 |
| O3z6 | O3 | z | 6 |
| H1c2x1 | H1c2 | x | 1 |
| H1c2y1 | H1c2 | y | 1 |
| H1c2z1 | H1c2 | z | 1 |
| H1c2x2 | H1c2 | x | 2 |
| H1c2y2 | H1c2 | y | 2 |
| H1c2z2 | H1c2 | z | 2 |
| H1c2x3 | H1c2 | x | 3 |
| H1c2y3 | H1c2 | y | 3 |
| H1c2z3 | H1c2 | z | 3 |
| H1c2x4 | H1c2 | x | 4 |
| H1c2y4 | H1c2 | y | 4 |
| H1c2z4 | H1c2 | z | 4 |
| H1c2x5 | H1c2 | x | 5 |
| H1c2y5 | H1c2 | y | 5 |
| H1c2z5 | H1c2 | z | 5 |
| H1c2x6 | H1c2 | x | 6 |
| H1c2y6 | H1c2 | y | 6 |
| H1c2z6 | H1c2 | z | 6 |
Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| Zn1x1 | 0.0301(3) | 0.0358(3) |
| Zn1y1 | -0.0301(3) | -0.0358(3) |
| Zn1z1 | 0 | 0 |
| Zn1x2 | -0.0354(3) | 0.0298(3) |
| Zn1y2 | -0.0354(3) | 0.0298(3) |
| Zn1z2 | 0 | 0 |
| Zn1x3 | -0.00097(14) | 0.0055(8) |
| Zn1y3 | -0.00003(9) | 0.0002(5) |
| Zn1z3 | 0.0003(2) | 0.00006(4) |
| Zn1x4 | 0.0002(5) | 0 |
| Zn1y4 | 0.0056(8) | 0 |
| Zn1z4 | 0 | -0.0003(2) |
| Zn1x5 | -0.0063(9) | -0.00109(16) |
| Zn1y5 | -0.0063(9) | -0.00109(16) |
| Zn1z5 | 0.00032(6) | -0.0018(3) |
| Zn1x6 | 0.0063(9) | 0.00109(16) |
| Zn1y6 | -0.0063(9) | -0.00109(16) |
| Zn1z6 | 0.00009(6) | -0.0005(3) |
| N1x1 | 0.012(2) | 0.0074(12) |
| N1y1 | -0.012(2) | -0.0074(12) |
| N1z1 | 0 | 0 |
| N1x2 | -0.0084(13) | 0.014(2) |
| N1y2 | -0.0084(13) | 0.014(2) |
| N1z2 | 0 | 0 |
| N1x3 | -0.0017(10) | -0.003(2) |
| N1y3 | -0.0038(9) | -0.0076(19) |
| N1z3 | 0.0003(5) | -0.0001(2) |
| N1x4 | -0.008(2) | 0 |
| N1y4 | -0.004(2) | 0 |
| N1z4 | 0 | -0.0003(5) |
| N1x5 | 0.003(2) | -0.0013(11) |
| N1y5 | 0.003(2) | -0.0013(11) |
| N1z5 | -0.0003(2) | -0.0006(5) |
| N1x6 | 0.007(3) | -0.0036(13) |
| N1y6 | -0.007(3) | 0.0036(13) |
| N1z6 | 0.0001(3) | 0.0002(5) |
| O1x1 | 0.028(2) | 0.019(2) |
| O1y1 | -0.019(2) | -0.028(2) |
| O1z1 | -0.0004(6) | -0.0004(6) |
| O1x2 | -0.039(2) | 0.0232(19) |
| O1y2 | -0.039(2) | 0.0232(19) |
| O1z2 | 0 | 0 |
| O1x3 | -0.0095(17) | -0.0041(16) |
| O1y3 | -0.0116(16) | -0.0064(17) |
| O1z3 | 0.0002(8) | -0.0007(8) |
| O1x4 | -0.0062(17) | -0.0117(16) |
| O1y4 | -0.0040(16) | -0.0096(17) |
| O1z4 | 0.0007(8) | -0.0001(8) |
| O1x5 | 0.00(4) | 0.0021(10) |
| O1y5 | 0.00(4) | -0.0021(10) |
| O1z5 | -0.000010(18) | 0.0006(11) |
| O1x6 | 0.0059(15) | -0.0075(15) |
| O1y6 | -0.0059(15) | 0.0075(15) |
| O1z6 | 0.0006(12) | -0.0015(13) |
| O2x1 | -0.006(2) | -0.015(2) |
| O2y1 | 0.006(2) | 0.015(2) |
| O2z1 | 0 | 0 |
| O2x2 | -0.006(3) | 0.011(2) |
| O2y2 | -0.013(3) | -0.001(3) |
| O2z2 | -0.0014(6) | 0.0008(3) |
| O2x3 | 0.003(2) | 0.009(2) |
| O2y3 | -0.009(2) | -0.008(2) |
| O2z3 | 0.0003(6) | 0.0010(7) |
| O2x4 | -0.002(2) | 0.012(2) |
| O2y4 | 0.006(2) | -0.008(2) |
| O2z4 | 0.0007(7) | -0.0008(7) |
| O2x5 | 0.013(3) | -0.016(3) |
| O2y5 | 0.013(3) | -0.016(3) |
| O2z5 | -0.0017(12) | 0.0023(11) |
| O2x6 | 0.001(2) | 0.0042(19) |
| O2y6 | -0.004(2) | 0.0012(19) |
| O2z6 | 0.0001(4) | -0.0002(7) |
| C1x1 | 0.0263(19) | 0.0109(17) |
| C1y1 | -0.0196(19) | -0.0207(17) |
| C1z1 | 0.0002(5) | 0.0002(3) |
| C1x2 | -0.0119(16) | 0.0116(16) |
| C1y2 | -0.0119(16) | 0.0116(16) |
| C1z2 | 0 | 0 |
| C1x3 | -0.0065(13) | -0.0015(13) |
| C1y3 | -0.0086(13) | -0.0023(14) |
| C1z3 | -0.0005(5) | -0.0012(5) |
| C1x4 | -0.0052(14) | -0.0073(13) |
| C1y4 | -0.0037(13) | -0.0056(13) |
| C1z4 | 0.0013(5) | 0.0000(5) |
| C1x5 | 0.003(2) | 0.0014(12) |
| C1y5 | 0.001(2) | -0.0029(12) |
| C1z5 | 0.0000(2) | -0.0001(6) |
| C1x6 | 0.0026(12) | -0.0088(16) |
| C1y6 | -0.0026(12) | 0.0088(16) |
| C1z6 | -0.0006(7) | 0.0003(7) |
| C2x1 | 0.004(9) | -0.003(3) |
| C2y1 | -0.002(9) | -0.005(3) |
| C2z1 | -0.0011(7) | -0.00027(17) |
| C2x2 | -0.008(2) | 0.007(2) |
| C2y2 | -0.008(2) | 0.007(2) |
| C2z2 | 0 | 0 |
| C2x3 | 0.0006(11) | 0.0002(6) |
| C2y3 | -0.0019(11) | -0.0003(6) |
| C2z3 | -0.0001(4) | -0.0009(8) |
| C2x4 | -0.0018(10) | -0.0006(8) |
| C2y4 | 0.0006(10) | 0.0001(7) |
| C2z4 | 0.0005(5) | -0.0007(7) |
| C2x5 | 0.001(3) | -0.002(2) |
| C2y5 | 0.001(3) | -0.002(2) |
| C2z5 | -0.00001(2) | -0.000003(12) |
| C2x6 | 0.0011(3) | -0.009(2) |
| C2y6 | -0.0011(3) | 0.009(2) |
| C2z6 | 0.00021(3) | 0.00003(4) |
| C3x1 | 0.010(3) | 0.0004(17) |
| C3y1 | -0.007(3) | -0.0075(17) |
| C3z1 | -0.0017(5) | -0.0008(2) |
| C3x2 | -0.0074(16) | 0.0100(17) |
| C3y2 | -0.0074(16) | 0.0100(17) |
| C3z2 | 0 | 0 |
| C3x3 | -0.0025(12) | -0.0006(13) |
| C3y3 | -0.0056(13) | -0.0030(12) |
| C3z3 | 0.0000(4) | -0.0004(4) |
| C3x4 | -0.0058(13) | -0.0025(13) |
| C3y4 | -0.0021(13) | -0.0015(13) |
| C3z4 | 0.0003(4) | -0.0002(4) |
| C3x5 | 0.0020(15) | -0.0015(14) |
| C3y5 | 0.0019(15) | -0.0016(14) |
| C3z5 | -0.0004(4) | -0.0005(4) |
| C3x6 | 0.0049(13) | -0.008(2) |
| C3y6 | -0.0049(13) | 0.008(2) |
| C3z6 | -0.0001(5) | 0.0005(5) |
| C4x1 | 0.0016(10) | 0.00020(13) |
| C4y1 | -0.0016(10) | -0.00020(13) |
| C4z1 | 0 | 0 |
| C4x2 | -0.0025(3) | 0.020(2) |
| C4y2 | -0.0025(3) | 0.020(2) |
| C4z2 | 0 | 0 |
| C4x3 | 0.0001(7) | 0.00001(18) |
| C4y3 | -0.0010(7) | -0.00026(18) |
| C4z3 | 0.0002(2) | -0.0008(8) |
| C4x4 | -0.0010(7) | 0 |
| C4y4 | 0.0001(7) | 0 |
| C4z4 | 0 | -0.0008(8) |
| C4x5 | 0.0005(7) | -0.002(3) |
| C4y5 | 0.0005(7) | -0.002(3) |
| C4z5 | -0.000004(13) | -0.000001(3) |
| C4x6 | 0.0021(6) | -0.008(2) |
| C4y6 | -0.0021(6) | 0.008(2) |
| C4z6 | 0.000000(11) | 0.000000(3) |
| C5x1 | 0 | 0 |
| C5y1 | 0 | 0 |
| C5z1 | 0 | 0 |
| C5x2 | 0 | -0.029(5) |
| C5y2 | 0 | -0.029(5) |
| C5z2 | 0 | 0 |
| C5x3 | 0 | 0 |
| C5y3 | 0 | 0 |
| C5z3 | 0 | 0.003(7) |
| C5x4 | 0 | 0 |
| C5y4 | 0 | 0 |
| C5z4 | 0 | 0.003(7) |
| C5x5 | 0 | 0.010(13) |
| C5y5 | 0 | 0.010(13) |
| C5z5 | 0 | 0 |
| C5x6 | 0 | 0.023(19) |
| C5y6 | 0 | -0.023(19) |
| C5z6 | 0 | 0 |
| O3x1 | 0 | 0 |
| O3y1 | 0 | 0 |
| O3z1 | 0 | 0 |
| O3x2 | 0.014(9) | -0.030(5) |
| O3y2 | -0.014(9) | -0.030(5) |
| O3z2 | 0 | 0 |
| O3x3 | 0 | 0 |
| O3y3 | 0 | 0 |
| O3z3 | -0.001(4) | 0.003(5) |
| O3x4 | 0 | 0 |
| O3y4 | 0 | 0 |
| O3z4 | -0.001(4) | 0.003(5) |
| O3x5 | 0.004(5) | 0.009(12) |
| O3y5 | 0.004(5) | 0.009(12) |
| O3z5 | 0 | 0 |
| O3x6 | 0.0009(14) | 0.019(12) |
| O3y6 | 0.0009(14) | -0.019(12) |
| O3z6 | 0 | 0 |
| H1c2x1 | 0.0029 | -0.007 |
| H1c2y1 | -0.0004 | -0.0076 |
| H1c2z1 | -0.0026 | -0.0004 |
| H1c2x2 | -0.0152 | -0.0017 |
| H1c2y2 | -0.0152 | -0.0017 |
| H1c2z2 | 0 | 0 |
| H1c2x3 | 0.003 | -0.0009 |
| H1c2y3 | 0.0006 | -0.0004 |
| H1c2z3 | -0.0006 | -0.0008 |
| H1c2x4 | 0.0004 | 0.0006 |
| H1c2y4 | 0.0025 | 0.0018 |
| H1c2z4 | 0.0009 | -0.0006 |
| H1c2x5 | 0.0006 | -0.0017 |
| H1c2y5 | 0.0006 | -0.0017 |
| H1c2z5 | 0 | 0 |
| H1c2x6 | -0.0024 | -0.0091 |
| H1c2y6 | 0.0024 | 0.0091 |
| H1c2z6 | 0.0003 | 0 |
MFM-520-SO2
Chemical data
Structural Formula Sum: C14 H0 N2 O8.484 S0.242 Zn2 [ Help ]
Formula weight: 470.4 Da [ Help ]
Crystallographic data and experimental details
Crystal system: tetragonal [ Help ]
Superspace group name: P42/mnm(α,α,1/2)00qs(-α,α,1/2)0sq0 [ Help ]
Symmetry operations of the superspace group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x1,x2,x3,x4,x5 |
| 2 | -x1,-x2,x3,x3-x4+1/2,x3-x5 |
| 3 | -x2+1/2,x1+1/2,x3+1/2,x3-x5,x4 |
| 4 | x2+1/2,-x1+1/2,x3+1/2,x5,x3-x4+1/2 |
| 5 | -x1+1/2,x2+1/2,-x3+1/2,-x3+x5+1/2,-x3+x4 |
| 6 | x1+1/2,-x2+1/2,-x3+1/2,-x5+1/2,-x4+1/2 |
| 7 | x2,x1,-x3,-x3+x4,-x5+1/2 |
| 8 | -x2,-x1,-x3,-x4+1/2,-x3+x5+1/2 |
| 9 | -x1,-x2,-x3,-x4,-x5 |
| 10 | x1,x2,-x3,-x3+x4+1/2,-x3+x5 |
| 11 | x2+1/2,-x1+1/2,-x3+1/2,-x3+x5,-x4 |
| 12 | -x2+1/2,x1+1/2,-x3+1/2,-x5,-x3+x4+1/2 |
| 13 | x1+1/2,-x2+1/2,x3+1/2,x3-x5+1/2,x3-x4 |
| 14 | -x1+1/2,x2+1/2,x3+1/2,x5+1/2,x4+1/2 |
| 15 | -x2,-x1,x3,x3-x4,x5+1/2 |
| 16 | x2,x1,x3,x4+1/2,x3-x5+1/2 |
a: 7.0642(14) Å [ Help ]
b: 7.0642(14) Å [ Help ]
c: 19.772(2) Å [ Help ]
α: 90 ° [ Help ]
β: 90 ° [ Help ]
γ: 90 ° [ Help ]
Volume: 986.7(3) Å3 [ Help ]
Modulation dimension: 2 [ Help ]
Measured independent wave vectors: (Show/hide table) [ Help ]
| Wave vector id | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.1331(4) | 0.1331(4) | 0.500000 |
| 2 | -0.1331(4) | 0.1331(4) | 0.500000 |
Z: 2 [ Help ]
Cell determination reflection Nb.: 5568 [ Help ]
θ(min) for cell determination: 3.31 ° [ Help ]
θ(max) for cell determination: 37.55 ° [ Help ]
Cell measurement temperature: 270 K [ Help ]
μ: 3.248 mm-1 [ Help ]
Absorption correction type: multi-scan [ Help ]
Absorption correction remarks: CrysAlisPro 1.171.41.25a (Rigaku Oxford Diffraction, 2019) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. [ Help ]
Minimum transmission factor: 0.373 [ Help ]
Maximum transmission factor: 1 [ Help ]
Refinement details
Total nb. of reflections: 4520 [ Help ]
Nb. of observed reflections: 1207 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: F [ Help ]
R(obs): 0.1986 [ Help ]
wR(obs): 0.2562 [ Help ]
R(all): 0.3968 [ Help ]
wR(all): 0.2750 [ Help ]
S(all): 4.00 [ Help ]
S(obs): 7.60 [ Help ]
Nb. of reflections: 4520 [ Help ]
Nb. of parameters: 176 [ Help ]
Number of restraints: 16 [ Help ]
Number of constraints: 17 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(F)+0.0001F2) [ Help ]
Refinement of hydrogen atoms: constr [ Help ]
Δ/σ(max): 0.0499 [ Help ]
Δ/σ(mean): 0.0057 [ 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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Zn1 | Zn | 0 | 1 | 0.27805(9) | Uani | 0.0280(7) | 4 | 1 | d | . | . | . |
| N1 | N | 0 | 1 | 0.1769(5) | Uani | 0.096(3) | 4 | 1 | d | . | . | . |
| O1 | O | 0.2201(9) | 0.7799(9) | 0.2518(4) | Uani | 0.096(3) | 8 | 1 | d | . | . | . |
| O2 | O | 0.1437(11) | 1.1437(11) | 0.3391(4) | Uani | 0.096(3) | 8 | 1 | d | . | . | . |
| C1 | C | 0.2414(9) | 0.7586(9) | 0.1893(3) | Uani | 0.080(6) | 8 | 1 | d | . | . | . |
| C2 | C | 0.1290(8) | 0.8710(8) | 0.0731(4) | Uani | 0.077(4) | 8 | 1 | d | . | . | . |
| C3 | C | 0.1183(8) | 0.8817(8) | 0.1438(4) | Uani | 0.077(4) | 8 | 1 | d | . | . | . |
| C4 | C | 0 | 1 | 0.0373(4) | Uani | 0.077(4) | 4 | 1 | d | . | . | . |
| S1 | S | 0.389(4) | 0.389(4) | 0 | Uiso | 0.003(17) | 4 | 0.121(14) | d | . | . | . |
| O3 | O | 0.440(5) | 0.199(5) | 0 | Uiso | 0.00(2) | 8 | 0.121(14) | d | . | . | . |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| Zn1 | Zn | 0.0376(12) | 0.0376(12) | 0.0088(10) | -0.0055(13) | 0 | 0 |
| N1 | N | 0.137(6) | 0.137(6) | 0.012(3) | -0.066(7) | 0 | 0 |
| O1 | O | 0.137(6) | 0.137(6) | 0.012(3) | -0.066(7) | 0 | 0 |
| O2 | O | 0.137(6) | 0.137(6) | 0.012(3) | -0.066(7) | 0 | 0 |
| C1 | C | 0.089(11) | 0.089(11) | 0.063(11) | 0.026(14) | -0.036(8) | 0.036(8) |
| C2 | C | 0.101(7) | 0.101(7) | 0.028(5) | -0.049(8) | -0.010(5) | 0.010(5) |
| C3 | C | 0.101(7) | 0.101(7) | 0.028(5) | -0.049(8) | -0.010(5) | 0.010(5) |
| C4 | C | 0.101(7) | 0.101(7) | 0.028(5) | -0.049(8) | -0.010(5) | 0.010(5) |
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 | q_2 |
|---|---|---|
| 1 | 1 | 0 |
| 2 | 0 | 1 |
| 3 | 1 | 1 |
| 4 | 1 | -1 |
| 5 | 2 | 0 |
| 6 | 0 | 2 |
Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Displacement axis | Wave vector code |
|---|---|---|---|
| Zn1x1 | Zn1 | x | 1 |
| Zn1y1 | Zn1 | y | 1 |
| Zn1z1 | Zn1 | z | 1 |
| Zn1x2 | Zn1 | x | 2 |
| Zn1y2 | Zn1 | y | 2 |
| Zn1z2 | Zn1 | z | 2 |
| Zn1x3 | Zn1 | x | 3 |
| Zn1y3 | Zn1 | y | 3 |
| Zn1z3 | Zn1 | z | 3 |
| Zn1x4 | Zn1 | x | 4 |
| Zn1y4 | Zn1 | y | 4 |
| Zn1z4 | Zn1 | z | 4 |
| Zn1x5 | Zn1 | x | 5 |
| Zn1y5 | Zn1 | y | 5 |
| Zn1z5 | Zn1 | z | 5 |
| Zn1x6 | Zn1 | x | 6 |
| Zn1y6 | Zn1 | y | 6 |
| Zn1z6 | Zn1 | z | 6 |
| N1x1 | N1 | x | 1 |
| N1y1 | N1 | y | 1 |
| N1z1 | N1 | z | 1 |
| N1x2 | N1 | x | 2 |
| N1y2 | N1 | y | 2 |
| N1z2 | N1 | z | 2 |
| N1x3 | N1 | x | 3 |
| N1y3 | N1 | y | 3 |
| N1z3 | N1 | z | 3 |
| N1x4 | N1 | x | 4 |
| N1y4 | N1 | y | 4 |
| N1z4 | N1 | z | 4 |
| N1x5 | N1 | x | 5 |
| N1y5 | N1 | y | 5 |
| N1z5 | N1 | z | 5 |
| N1x6 | N1 | x | 6 |
| N1y6 | N1 | y | 6 |
| N1z6 | N1 | z | 6 |
| O1x1 | O1 | x | 1 |
| O1y1 | O1 | y | 1 |
| O1z1 | O1 | z | 1 |
| O1x2 | O1 | x | 2 |
| O1y2 | O1 | y | 2 |
| O1z2 | O1 | z | 2 |
| O1x3 | O1 | x | 3 |
| O1y3 | O1 | y | 3 |
| O1z3 | O1 | z | 3 |
| O1x4 | O1 | x | 4 |
| O1y4 | O1 | y | 4 |
| O1z4 | O1 | z | 4 |
| O1x5 | O1 | x | 5 |
| O1y5 | O1 | y | 5 |
| O1z5 | O1 | z | 5 |
| O1x6 | O1 | x | 6 |
| O1y6 | O1 | y | 6 |
| O1z6 | O1 | z | 6 |
| O2x1 | O2 | x | 1 |
| O2y1 | O2 | y | 1 |
| O2z1 | O2 | z | 1 |
| O2x2 | O2 | x | 2 |
| O2y2 | O2 | y | 2 |
| O2z2 | O2 | z | 2 |
| O2x3 | O2 | x | 3 |
| O2y3 | O2 | y | 3 |
| O2z3 | O2 | z | 3 |
| O2x4 | O2 | x | 4 |
| O2y4 | O2 | y | 4 |
| O2z4 | O2 | z | 4 |
| O2x5 | O2 | x | 5 |
| O2y5 | O2 | y | 5 |
| O2z5 | O2 | z | 5 |
| O2x6 | O2 | x | 6 |
| O2y6 | O2 | y | 6 |
| O2z6 | O2 | z | 6 |
| C1x1 | C1 | x | 1 |
| C1y1 | C1 | y | 1 |
| C1z1 | C1 | z | 1 |
| C1x2 | C1 | x | 2 |
| C1y2 | C1 | y | 2 |
| C1z2 | C1 | z | 2 |
| C1x3 | C1 | x | 3 |
| C1y3 | C1 | y | 3 |
| C1z3 | C1 | z | 3 |
| C1x4 | C1 | x | 4 |
| C1y4 | C1 | y | 4 |
| C1z4 | C1 | z | 4 |
| C1x5 | C1 | x | 5 |
| C1y5 | C1 | y | 5 |
| C1z5 | C1 | z | 5 |
| C1x6 | C1 | x | 6 |
| C1y6 | C1 | y | 6 |
| C1z6 | C1 | z | 6 |
| C2x1 | C2 | x | 1 |
| C2y1 | C2 | y | 1 |
| C2z1 | C2 | z | 1 |
| C2x2 | C2 | x | 2 |
| C2y2 | C2 | y | 2 |
| C2z2 | C2 | z | 2 |
| C2x3 | C2 | x | 3 |
| C2y3 | C2 | y | 3 |
| C2z3 | C2 | z | 3 |
| C2x4 | C2 | x | 4 |
| C2y4 | C2 | y | 4 |
| C2z4 | C2 | z | 4 |
| C2x5 | C2 | x | 5 |
| C2y5 | C2 | y | 5 |
| C2z5 | C2 | z | 5 |
| C2x6 | C2 | x | 6 |
| C2y6 | C2 | y | 6 |
| C2z6 | C2 | z | 6 |
| C3x1 | C3 | x | 1 |
| C3y1 | C3 | y | 1 |
| C3z1 | C3 | z | 1 |
| C3x2 | C3 | x | 2 |
| C3y2 | C3 | y | 2 |
| C3z2 | C3 | z | 2 |
| C3x3 | C3 | x | 3 |
| C3y3 | C3 | y | 3 |
| C3z3 | C3 | z | 3 |
| C3x4 | C3 | x | 4 |
| C3y4 | C3 | y | 4 |
| C3z4 | C3 | z | 4 |
| C3x5 | C3 | x | 5 |
| C3y5 | C3 | y | 5 |
| C3z5 | C3 | z | 5 |
| C3x6 | C3 | x | 6 |
| C3y6 | C3 | y | 6 |
| C3z6 | C3 | z | 6 |
| C4x1 | C4 | x | 1 |
| C4y1 | C4 | y | 1 |
| C4z1 | C4 | z | 1 |
| C4x2 | C4 | x | 2 |
| C4y2 | C4 | y | 2 |
| C4z2 | C4 | z | 2 |
| C4x3 | C4 | x | 3 |
| C4y3 | C4 | y | 3 |
| C4z3 | C4 | z | 3 |
| C4x4 | C4 | x | 4 |
| C4y4 | C4 | y | 4 |
| C4z4 | C4 | z | 4 |
| C4x5 | C4 | x | 5 |
| C4y5 | C4 | y | 5 |
| C4z5 | C4 | z | 5 |
| C4x6 | C4 | x | 6 |
| C4y6 | C4 | y | 6 |
| C4z6 | C4 | z | 6 |
| S1x1 | S1 | x | 1 |
| S1y1 | S1 | y | 1 |
| S1z1 | S1 | z | 1 |
| S1x2 | S1 | x | 2 |
| S1y2 | S1 | y | 2 |
| S1z2 | S1 | z | 2 |
| S1x3 | S1 | x | 3 |
| S1y3 | S1 | y | 3 |
| S1z3 | S1 | z | 3 |
| S1x4 | S1 | x | 4 |
| S1y4 | S1 | y | 4 |
| S1z4 | S1 | z | 4 |
| S1x5 | S1 | x | 5 |
| S1y5 | S1 | y | 5 |
| S1z5 | S1 | z | 5 |
| S1x6 | S1 | x | 6 |
| S1y6 | S1 | y | 6 |
| S1z6 | S1 | z | 6 |
| O3x1 | O3 | x | 1 |
| O3y1 | O3 | y | 1 |
| O3z1 | O3 | z | 1 |
| O3x2 | O3 | x | 2 |
| O3y2 | O3 | y | 2 |
| O3z2 | O3 | z | 2 |
| O3x3 | O3 | x | 3 |
| O3y3 | O3 | y | 3 |
| O3z3 | O3 | z | 3 |
| O3x4 | O3 | x | 4 |
| O3y4 | O3 | y | 4 |
| O3z4 | O3 | z | 4 |
| O3x5 | O3 | x | 5 |
| O3y5 | O3 | y | 5 |
| O3z5 | O3 | z | 5 |
| O3x6 | O3 | x | 6 |
| O3y6 | O3 | y | 6 |
| O3z6 | O3 | z | 6 |
Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| Zn1x1 | 0.0317(2) | 0.0379(3) |
| Zn1y1 | -0.0317(2) | -0.0379(3) |
| Zn1z1 | 0 | 0 |
| Zn1x2 | -0.0362(3) | 0.0304(2) |
| Zn1y2 | -0.0362(3) | 0.0304(2) |
| Zn1z2 | 0 | 0 |
| Zn1x3 | 0.00123(13) | -0.0069(7) |
| Zn1y3 | -0.00015(8) | 0.0008(4) |
| Zn1z3 | -0.0001(2) | -0.00002(4) |
| Zn1x4 | 0.0008(5) | 0 |
| Zn1y4 | -0.0070(7) | 0 |
| Zn1z4 | 0 | 0.0001(2) |
| Zn1x5 | 0.0048(8) | 0.00086(15) |
| Zn1y5 | 0.0048(8) | 0.00086(15) |
| Zn1z5 | 0.00033(5) | -0.0018(3) |
| Zn1x6 | -0.0060(9) | -0.00107(16) |
| Zn1y6 | 0.0060(9) | 0.00107(16) |
| Zn1z6 | 0.00009(5) | -0.0005(3) |
| N1x1 | 0.009(2) | 0.0054(12) |
| N1y1 | -0.009(2) | -0.0054(12) |
| N1z1 | 0 | 0 |
| N1x2 | -0.0117(13) | 0.019(2) |
| N1y2 | -0.0117(13) | 0.019(2) |
| N1z2 | 0 | 0 |
| N1x3 | -0.0016(11) | -0.003(2) |
| N1y3 | -0.0034(11) | -0.007(2) |
| N1z3 | -0.0001(7) | 0.0000(3) |
| N1x4 | -0.008(2) | 0 |
| N1y4 | -0.004(3) | 0 |
| N1z4 | 0 | 0.0001(8) |
| N1x5 | 0.001(2) | -0.0007(10) |
| N1y5 | 0.001(2) | -0.0007(10) |
| N1z5 | -0.0005(5) | -0.0010(10) |
| N1x6 | 0.013(3) | -0.0062(17) |
| N1y6 | -0.013(3) | 0.0062(17) |
| N1z6 | 0.0006(5) | 0.0012(10) |
| O1x1 | 0.0157(19) | 0.006(2) |
| O1y1 | -0.005(2) | -0.0158(19) |
| O1z1 | 0.0003(5) | 0.0003(5) |
| O1x2 | -0.0390(17) | 0.0297(17) |
| O1y2 | -0.0390(17) | 0.0297(17) |
| O1z2 | 0 | 0 |
| O1x3 | -0.0104(17) | -0.0052(18) |
| O1y3 | -0.0110(17) | -0.0027(19) |
| O1z3 | 0.0002(10) | 0.0002(7) |
| O1x4 | -0.0026(19) | -0.0110(17) |
| O1y4 | -0.0050(18) | -0.0104(17) |
| O1z4 | -0.0002(7) | -0.0002(10) |
| O1x5 | 0.00(11) | 0.0041(17) |
| O1y5 | 0.00(11) | -0.0041(17) |
| O1z5 | -0.000006(15) | 0.0005(14) |
| O1x6 | 0.008(2) | -0.013(2) |
| O1y6 | -0.008(2) | 0.013(2) |
| O1z6 | 0.0004(11) | -0.0008(12) |
| O2x1 | -0.012(2) | -0.016(2) |
| O2y1 | 0.012(2) | 0.016(2) |
| O2z1 | 0 | 0 |
| O2x2 | -0.009(3) | 0.006(2) |
| O2y2 | -0.010(3) | 0.004(2) |
| O2z2 | -0.0008(5) | 0.0004(3) |
| O2x3 | 0.011(2) | 0.003(2) |
| O2y3 | -0.0088(19) | -0.0098(19) |
| O2z3 | -0.0002(7) | 0.0011(7) |
| O2x4 | -0.0037(19) | 0.0126(19) |
| O2y4 | -0.004(2) | -0.011(2) |
| O2z4 | 0.0010(7) | -0.0004(7) |
| O2x5 | 0.020(2) | -0.013(3) |
| O2y5 | 0.020(2) | -0.013(3) |
| O2z5 | -0.0025(10) | 0.0009(11) |
| O2x6 | -0.002(2) | 0.005(2) |
| O2y6 | -0.004(3) | 0.004(2) |
| O2z6 | 0.0002(5) | -0.0004(8) |
| C1x1 | 0.0139(17) | 0.0041(15) |
| C1y1 | -0.0090(17) | -0.0114(15) |
| C1z1 | 0.0006(4) | 0.0004(3) |
| C1x2 | -0.0100(13) | 0.0113(12) |
| C1y2 | -0.0100(13) | 0.0113(12) |
| C1z2 | 0 | 0 |
| C1x3 | -0.0085(15) | -0.0005(16) |
| C1y3 | -0.0086(15) | 0.0017(15) |
| C1z3 | -0.0003(6) | 0.0000(5) |
| C1x4 | -0.0017(15) | -0.0086(15) |
| C1y4 | -0.0037(15) | -0.0077(15) |
| C1z4 | 0.0002(5) | 0.0003(6) |
| C1x5 | 0.003(3) | 0.0036(17) |
| C1y5 | 0.000(3) | -0.0045(17) |
| C1z5 | 0.0000(3) | 0.0000(7) |
| C1x6 | 0.001(2) | -0.014(2) |
| C1y6 | -0.001(2) | 0.014(2) |
| C1z6 | 0.0005(8) | 0.0008(8) |
| C2x1 | 0.008(7) | -0.002(2) |
| C2y1 | -0.006(7) | -0.005(2) |
| C2z1 | -0.0007(8) | -0.00015(18) |
| C2x2 | -0.0044(18) | 0.0133(17) |
| C2y2 | -0.0044(18) | 0.0133(17) |
| C2z2 | 0 | 0 |
| C2x3 | -0.001(2) | 0.0034(18) |
| C2y3 | -0.0045(18) | 0.0040(17) |
| C2z3 | -0.0002(7) | 0.0002(8) |
| C2x4 | -0.0023(18) | -0.0056(17) |
| C2y4 | 0.0002(19) | -0.0037(18) |
| C2z4 | 0.0001(7) | 0.0002(8) |
| C2x5 | 0.001(3) | 0.000(2) |
| C2y5 | 0.000(3) | -0.001(2) |
| C2z5 | -0.0001(6) | 0.0000(3) |
| C2x6 | -0.0011(14) | -0.014(3) |
| C2y6 | 0.0011(14) | 0.014(3) |
| C2z6 | 0.0000(7) | -0.0006(5) |
| C3x1 | 0.009(2) | 0.0011(14) |
| C3y1 | -0.006(2) | -0.0065(15) |
| C3z1 | -0.0003(4) | -0.00014(19) |
| C3x2 | -0.0086(13) | 0.0139(13) |
| C3y2 | -0.0086(13) | 0.0139(13) |
| C3z2 | 0 | 0 |
| C3x3 | -0.0052(16) | 0.0009(16) |
| C3y3 | -0.0079(15) | 0.0004(15) |
| C3z3 | 0.0001(6) | 0.0004(6) |
| C3x4 | -0.0045(15) | -0.0064(15) |
| C3y4 | -0.0025(16) | -0.0047(16) |
| C3z4 | -0.0004(6) | 0.0002(6) |
| C3x5 | 0.0013(18) | 0.0000(17) |
| C3y5 | 0.0003(18) | -0.0012(17) |
| C3z5 | -0.0008(6) | -0.0010(8) |
| C3x6 | 0.006(2) | -0.013(3) |
| C3y6 | -0.006(2) | 0.013(3) |
| C3z6 | 0.0014(9) | 0.0010(7) |
| C4x1 | 0.0018(7) | 0.00021(8) |
| C4y1 | -0.0018(7) | -0.00021(8) |
| C4z1 | 0 | 0 |
| C4x2 | -0.0023(2) | 0.0194(18) |
| C4y2 | -0.0023(2) | 0.0194(18) |
| C4z2 | 0 | 0 |
| C4x3 | -0.0010(10) | -0.0002(2) |
| C4y3 | -0.0017(9) | -0.0004(2) |
| C4z3 | -0.0001(2) | 0.0004(8) |
| C4x4 | -0.0018(9) | 0 |
| C4y4 | -0.0010(10) | 0 |
| C4z4 | 0 | 0.0004(9) |
| C4x5 | 0.0002(6) | -0.001(2) |
| C4y5 | 0.0002(6) | -0.001(2) |
| C4z5 | -0.0002(6) | -0.00005(14) |
| C4x6 | 0.0027(9) | -0.011(4) |
| C4y6 | -0.0027(9) | 0.011(4) |
| C4z6 | 0.0004(6) | 0.00009(14) |
| S1x1 | 0 | 0 |
| S1y1 | 0 | 0 |
| S1z1 | 0 | 0 |
| S1x2 | -0.076(8) | -0.063(5) |
| S1y2 | 0.076(8) | -0.063(5) |
| S1z2 | 0 | 0 |
| S1x3 | 0 | 0 |
| S1y3 | 0 | 0 |
| S1z3 | 0.022(4) | -0.015(5) |
| S1x4 | 0 | 0 |
| S1y4 | 0 | 0 |
| S1z4 | 0.022(4) | -0.015(5) |
| S1x5 | 0.003(15) | 0.005(12) |
| S1y5 | 0.003(15) | 0.005(12) |
| S1z5 | 0 | 0 |
| S1x6 | 0.008(7) | -0.024(8) |
| S1y6 | 0.008(7) | 0.024(8) |
| S1z6 | 0 | 0 |
| O3x1 | 0 | 0 |
| O3y1 | 0 | 0 |
| O3z1 | -0.0001(3) | 0.0000(2) |
| O3x2 | -0.063(15) | -0.052(6) |
| O3y2 | 0.069(11) | -0.077(6) |
| O3z2 | 0 | 0 |
| O3x3 | 0 | 0 |
| O3y3 | 0 | 0 |
| O3z3 | 0.026(6) | -0.008(7) |
| O3x4 | 0 | 0 |
| O3y4 | 0 | 0 |
| O3z4 | 0.022(4) | -0.017(5) |
| O3x5 | 0.003(15) | 0.007(12) |
| O3y5 | 0.005(15) | 0.004(12) |
| O3z5 | 0 | 0 |
| O3x6 | 0.013(9) | 0.002(15) |
| O3y6 | 0.020(8) | 0.026(10) |
| O3z6 | 0 | 0 |
MFM-520
Chemical data
Structural Formula Sum: C14 H4 N2 O12 Zn2 [ Help ]
Formula weight: 522.9 Da [ Help ]
Crystallographic data and experimental details
Crystal system: tetragonal [ Help ]
Space group name (H-M): P 42 21 2 [ Help ]
Space group name (Hall): P 4n;2n [ Help ]
Space group nb.: 94 [ 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 |
| 3 | -y+1/2,x+1/2,z+1/2 |
| 4 | y+1/2,-x+1/2,z+1/2 |
| 5 | -x+1/2,y+1/2,-z+1/2 |
| 6 | x+1/2,-y+1/2,-z+1/2 |
| 7 | y,x,-z |
| 8 | -y,-x,-z |
a: 7.0211(6) Å [ Help ]
b: 7.0211(6) Å [ Help ]
c: 19.9558(15) Å [ Help ]
α: 90 ° [ Help ]
β: 90 ° [ Help ]
γ: 90 ° [ Help ]
Volume: 983.74(14) Å3 [ Help ]
Z: 2 [ Help ]
Cell determination reflection Nb.: 3858 [ Help ]
θ(min) for cell determination: 3.29 ° [ Help ]
θ(max) for cell determination: 43.02 ° [ Help ]
Cell measurement temperature: 290 K [ Help ]
μ: 3.254 mm-1 [ Help ]
Absorption correction type: multi-scan [ Help ]
Absorption correction remarks: CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. [ Help ]
Minimum transmission factor: 0.724 [ Help ]
Maximum transmission factor: 1 [ Help ]
Refinement details
Total nb. of reflections: 566 [ Help ]
Nb. of observed reflections: 475 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: F [ Help ]
R(obs): 0.0432 [ Help ]
wR(obs): 0.0520 [ Help ]
R(all): 0.0491 [ Help ]
wR(all): 0.0528 [ Help ]
S(all): 2.26 [ Help ]
S(obs): 2.46 [ Help ]
Nb. of reflections: 566 [ Help ]
Nb. of parameters: 70 [ Help ]
Number of restraints: 0 [ Help ]
Number of constraints: 4 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(F)+0.0001F2) [ Help ]
Refinement of hydrogen atoms: constr [ Help ]
Δ/σ(max): 0.0175 [ Help ]
Δ/σ(mean): 0.0035 [ Help ]
Δρ(max): 0.41 e_Å-3 [ Help ]
Δρ(min): -0.40 e_Å-3 [ Help ]
Extinction method: none [ Help ]
Absolute structure remarks: 181 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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Zn1 | Zn | 0 | 1 | 0.27581(4) | Uani | 0.0165(5) | 4 | 1 | d | . | . | . |
| N1 | N | 0 | 1 | 0.1755(3) | Uani | 0.014(3) | 4 | 1 | d | . | . | . |
| O1 | O | 0.2650(9) | 1.3036(8) | 0.2507(2) | Uani | 0.022(2) | 8 | 1 | d | . | . | . |
| O2 | O | 0.1367(8) | 1.1609(8) | 0.33997(19) | Uani | 0.0243(19) | 8 | 1 | d | . | . | . |
| C1 | C | 0.2477(11) | 1.2787(11) | 0.3121(3) | Uani | 0.017(3) | 8 | 1 | d | . | . | . |
| C2 | C | 0.1362(11) | 0.8967(11) | 0.0730(3) | Uani | 0.020(3) | 8 | 1 | d | . | . | . |
| C3 | C | 0.1274(11) | 0.8965(11) | 0.1424(3) | Uani | 0.013(3) | 8 | 1 | d | . | . | . |
| C4 | C | 0 | 1 | 0.0373(4) | Uani | 0.016(4) | 4 | 1 | d | . | . | . |
| O-w-1 | O | 0.2017(11) | 0.4458(10) | 0.0393(3) | Uani | 0.074(3) | 8 | 1 | d | . | . | . |
| H1c2 | H | 0.234102 | 0.827215 | 0.05001 | Uiso | 0.0237 | 8 | 1 | d | . | . | . |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| Zn1 | Zn | 0.0205(9) | 0.0226(9) | 0.0063(6) | -0.0076(5) | 0 | 0 |
| N1 | N | 0.015(6) | 0.019(6) | 0.009(4) | 0.003(4) | 0 | 0 |
| O1 | O | 0.027(3) | 0.026(4) | 0.011(3) | -0.009(3) | -0.002(2) | -0.004(3) |
| O2 | O | 0.031(4) | 0.029(4) | 0.013(2) | -0.018(3) | -0.001(3) | -0.001(3) |
| C1 | C | 0.019(5) | 0.018(5) | 0.013(4) | -0.001(4) | -0.004(4) | -0.005(4) |
| C2 | C | 0.018(5) | 0.027(6) | 0.015(4) | 0.012(4) | 0.003(4) | 0.004(4) |
| C3 | C | 0.018(5) | 0.014(5) | 0.008(3) | 0.003(3) | 0.004(4) | 0.001(4) |
| C4 | C | 0.022(7) | 0.017(7) | 0.009(4) | 0.005(5) | 0 | 0 |
| O-w-1 | O | 0.077(6) | 0.056(5) | 0.089(5) | -0.015(5) | -0.007(4) | -0.019(4) |