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Information card for entry 4075511
Preview
| Coordinates | 4075511.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H34 Cl4 Cu2 I2 Mo2 S4 |
|---|---|
| Calculated formula | C22 H34 Cl4 Cu2 I2 Mo2 S4 |
| SMILES | [Mo]123456789([Mo]%10%11%12%13%14%15%16%17([S]1[Cu]14%12([S]3[Cu]5%13([S]2%10)([S]%111)I)I)[c]1([c]%14([c]%15([c]%16([c]%171C)C)C)C)C)[c]1([c]6([c]7([c]8([c]91C)C)C)C)C.ClCCl.ClCCl |
| Title of publication | Synthesis of Two Heterobimetallic Cluster Isomers [(η5-C5Me5)2Mo2(μ3-S)3S(CuI)2] and [(η5-C5Me5)2Mo2(μ3-S)4(CuI)2] fromtrans-[(η5-C5Me5)2Mo2(μ-S)2S2] and Theirtrans-to-cisIsomerization, Structures, and Third-Order NLO Properties |
| Authors of publication | Ren, Zhi-Gang; Li, Hong-Xi; Liu, Guang-Fei; Zhang, Wen-Hua; Lang, Jian-Ping; Zhang, Yong; Song, Ying-Lin |
| Journal of publication | Organometallics |
| Year of publication | 2006 |
| Journal volume | 25 |
| Journal issue | 18 |
| Pages of publication | 4351 |
| a | 8.9036 ± 0.0018 Å |
| b | 10.776 ± 0.002 Å |
| c | 20.028 ± 0.004 Å |
| α | 83.35 ± 0.03° |
| β | 87.73 ± 0.03° |
| γ | 68.51 ± 0.03° |
| Cell volume | 1776 ± 0.7 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0417 |
| Residual factor for significantly intense reflections | 0.0349 |
| Weighted residual factors for significantly intense reflections | 0.0813 |
| Weighted residual factors for all reflections included in the refinement | 0.086 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178644 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/55. |
4075511.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4075511.cif |
| 49282 | 2012-03-27 | ../uploads/cif-deposit/cod/cif Adding structures of 4075511 via cif-deposit CGI script. |
4075511.cif |
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