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Information card for entry 4502953
Preview
| Coordinates | 4502953.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C76 H58 N6 Ni2 O15 S2 |
|---|---|
| Calculated formula | C76 H58 N6 Ni2 O15 S2 |
| Title of publication | Effect of Carboxylate Coligands with Different Rigidity on Supramolecular Architectures Based on One Rigid Didentate Linear Ligand |
| Authors of publication | Qin, Ling; Hu, Jin-Song; Li, Yi-Zhi; Zheng, He-Gen |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2012 |
| Journal volume | 12 |
| Journal issue | 1 |
| Pages of publication | 403 |
| a | 15.51 ± 0.002 Å |
| b | 15.517 ± 0.002 Å |
| c | 19.962 ± 0.003 Å |
| α | 98.381 ± 0.003° |
| β | 93.697 ± 0.003° |
| γ | 117.22 ± 0.002° |
| Cell volume | 4179.3 ± 1 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 | 0.1244 |
| Residual factor for significantly intense reflections | 0.0589 |
| Weighted residual factors for significantly intense reflections | 0.1435 |
| Weighted residual factors for all reflections included in the refinement | 0.1701 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 198633 (current) | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_refine_ls_hydrogen_treatment' data item 'constr' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 700 files were changed. |
4502953.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4502953.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4502953.cif |
| 37802 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 4502949, 4502950, 4502951, 4502952, 4502953, 4502954 via cif-deposit CGI script. |
4502953.cif |
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Users of the data should acknowledge the original authors of the
structural data.