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Information card for entry 7026627
Preview
| Coordinates | 7026627.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C96 H96 Cl6 N36 O24 Zn9 |
|---|---|
| Calculated formula | C96 H96 Cl6 N36 O24 Zn9 |
| SMILES | O(c1c(OC)cc2c(c1)n1[Zn]345([n]6c7c(cc(OC)c(OC)c7)n7[n]6[Zn]689%10[n]%11n%12c%13c(cc(c(c%13)OC)OC)[n]%11[Zn]7([n]7[n]8n(c8c7cc(OC)c(OC)c8)[Zn]([n]7[n]6n(c6cc(OC)c(OC)cc76)[Zn]%12(Cl)n6c7cc(c(cc7[n]5[n]%106)OC)OC)(Cl)n5c6c(cc(OC)c(c6)OC)[n]3[n]95)Cl)[n]3c5cc(OC)c(cc5n5[n]3[Zn]3678[n]9n%10c%11c(cc(c(c%11)OC)OC)[n]9[Zn]([n]9[n]6n(c6c9cc(OC)c(OC)c6)[Zn]5([n]5[n]3n(c3cc(OC)c(OC)cc53)[Zn]%10(Cl)n3c5cc(c(cc5[n]4[n]83)OC)OC)Cl)(Cl)[n]2[n]17)OC)C |
| 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 | 21.848 ± 0.004 Å |
| b | 15.49 ± 0.003 Å |
| c | 22.499 ± 0.005 Å |
| α | 90° |
| β | 99.02 ± 0.03° |
| γ | 90° |
| Cell volume | 7520 ± 3 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.1096 |
| Residual factor for significantly intense reflections | 0.0645 |
| Weighted residual factors for significantly intense reflections | 0.2104 |
| Weighted residual factors for all reflections included in the refinement | 0.2319 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| 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. |
7026627.cif |
| 93548 | 2014-01-13 | cif/ Adding structures of 7026627, 7026628 via cif-deposit CGI script. |
7026627.cif |
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Users of the data should acknowledge the original authors of the
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