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Information card for entry 2020397
Preview
| Coordinates | 2020397.cif |
|---|---|
| Structure factors | 2020397.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis{μ~2~-[(2-hydroxyphenyl)formamido](propanamidomethanethioyl)azanido}bis[(4,4'-bipyridine)nitratocadmium(II)] dihydrate |
|---|---|
| Formula | C42 H44 Cd2 N12 O14 S2 |
| Calculated formula | C42 H44 Cd2 N12 O14 S2 |
| SMILES | c1(ccccc1C1N[N]2=C3NC(=[O][Cd]2([n]2ccc(cc2)c2ccncc2)([O]=1)(ON(=O)=O)SC1=[N]2NC(c4c(cccc4)O)=[O][Cd]2(S3)([n]2ccc(cc2)c2ccncc2)([O]=C(N1)CC)ON(=O)=O)CC)O.O.O |
| Title of publication | Syntheses and structures of discrete copper(II) and cadmium(II) supramolecular complexes based on 1,4-diacylthiosemicarbazone ligands |
| Authors of publication | Jiao, Chen; Zhang, Si-Si; Li, Zuo-Yin; Liu, Jian-Jun; Lin, Mei-Jin; Huang, Chang-Cang |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 2 |
| Pages of publication | 119 - 123 |
| a | 9.959 ± 0.002 Å |
| b | 10.531 ± 0.002 Å |
| c | 12.617 ± 0.003 Å |
| α | 81.35 ± 0.03° |
| β | 82.13 ± 0.03° |
| γ | 65.6 ± 0.03° |
| Cell volume | 1187.2 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0384 |
| Residual factor for significantly intense reflections | 0.0292 |
| Weighted residual factors for significantly intense reflections | 0.0662 |
| Weighted residual factors for all reflections included in the refinement | 0.0708 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.857 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181873 (current) | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/03 |
2020397.cif 2020397.hkl |
| 177475 | 2016-03-04 | cif/ Updating files of 2020396, 2020397 Original log message: Adding full bibliography for 2020396--2020397.cif. |
2020397.cif 2020397.hkl |
| 174512 | 2016-01-16 | cif/ hkl/ Adding structures of 2020396, 2020397 via cif-deposit CGI script. |
2020397.cif 2020397.hkl |
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