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Information card for entry 7026628
Preview
| Coordinates | 7026628.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C96 H96 Cl6 Fe3 N36 O24 Zn6 |
|---|---|
| Calculated formula | C96 H96 Cl6 Fe3 N36 O24 Zn6 |
| SMILES | c12n3[n]4[Fe]5678[n]9n%10c%11cc(OC)c(OC)cc%11[n]9[Zn]9([n]%11c%12c(cc(c(c%12)OC)OC)n([n]6%11)[Zn]([n]4c2cc(c(OC)c1)OC)(Cl)n1c2cc(OC)c(OC)cc2[n]([Fe]24([n]6c%11c(cc(OC)c(c%11)OC)n([n]56)[Zn]3%10Cl)([n]3c5c(cc(OC)c(OC)c5)n5[n]3[Fe]36%10%11[n]%12n%13c%14cc(c(cc%14[n]%12[Zn]([n]%12[n]6n(c6cc(OC)c(OC)cc%126)[Zn](n6c%12cc(OC)c(OC)cc%12[n]([n]36)[Zn]5%13Cl)(Cl)n3c5cc(OC)c(cc5[n]2[n]%103)OC)(Cl)n2c3cc(c(cc3[n]4[n]%112)OC)OC)OC)OC)[n]2c3c(cc(c(c3)OC)OC)n9[n]82)[n]71)Cl |
| Title of publication | Thermal spin-crossover in the [M(3)Zn(6)Cl(6)L(12)] (M = Zn, Fe(II); L = 5,6-dimethoxy-1,2,3-benzotriazolate) system: structural, electrochemical, Mössbauer, and UV-Vis spectroscopic studies. |
| Authors of publication | Biswas, Shyam; Tonigold, Markus; Kelm, Harald; Krüger, Hans-Jörg; Volkmer, Dirk |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2010 |
| Journal volume | 39 |
| Journal issue | 41 |
| Pages of publication | 9851 - 9859 |
| a | 19.847 ± 0.004 Å |
| b | 15.759 ± 0.003 Å |
| c | 28.428 ± 0.006 Å |
| α | 90° |
| β | 110.43 ± 0.03° |
| γ | 90° |
| Cell volume | 8332 ± 3 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1603 |
| Residual factor for significantly intense reflections | 0.0901 |
| Weighted residual factors for significantly intense reflections | 0.2656 |
| Weighted residual factors for all reflections included in the refinement | 0.2949 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179972 (current) | 2016-03-25 | cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/66. |
7026628.cif |
| 93548 | 2014-01-13 | cif/ Adding structures of 7026627, 7026628 via cif-deposit CGI script. |
7026628.cif |
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Users of the data should acknowledge the original authors of the
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