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Information card for entry 7111577
Preview
| Coordinates | 7111577.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C106 H86 Cl9 F6 N28 Ni7 P |
|---|---|
| Calculated formula | C106 H86 Cl9 F6 N28 Ni7 P |
| SMILES | [Ni]1234([Ni]5678[Ni]9%10%11%12[Ni]%13%14%15%16[Ni]%17%18%19%20[Ni]%21%22%23%24[Ni](N(c%25[n]%21c(N%17c%17[n]%13c(N9c9[n]5c5[n]1cccc5cc9)ccc%17)ccc%25)c1ccccc1)(N(c1[n]%22c(N%18c5[n]%14c(N%10c9[n]6c6[n]2cccc6cc9)ccc5)ccc1)c1ccccc1)(N(c1[n]%23c(N%19c2[n]%15c(N%11c5[n]7c6[n]3cccc6cc5)ccc2)ccc1)c1ccccc1)N(c1[n]%24c(N%20c2[n]%16c(N%12c3[n]8c5[n]4cccc5cc3)ccc2)ccc1)c1ccccc1)Cl.[P](F)(F)(F)(F)(F)[F-].C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.CCCCCC |
| Title of publication | Manipulation of electronic structure via supporting ligands: a charge disproportionate model within the linear metal framework of asymmetric nickel string [Ni7(phdptrany)4Cl](PF6) |
| Authors of publication | Hua, Shao-An; Huang, Gin-Chen; Liu, Isiah Po-Chun; Kuo, Jau-Huei; Jiang, Ching-Hong; Chiu, Chien-Lan; Yeh, Chen-Yu; Lee, Gene-Hsiang; Peng, Shie-Ming |
| Journal of publication | Chemical Communications |
| Year of publication | 2010 |
| Journal volume | 46 |
| Journal issue | 27 |
| Pages of publication | 5018 - 5020 |
| a | 41.262 ± 0.002 Å |
| b | 13.7958 ± 0.0007 Å |
| c | 18.5806 ± 0.0009 Å |
| α | 90° |
| β | 99.7034 ± 0.0013° |
| γ | 90° |
| Cell volume | 10425.5 ± 0.9 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1724 |
| Residual factor for significantly intense reflections | 0.0664 |
| Weighted residual factors for significantly intense reflections | 0.157 |
| Weighted residual factors for all reflections included in the refinement | 0.2051 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180229 (current) | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/15. |
7111577.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
7111577.cif |
| 96673 | 2014-01-29 | cif/ Adding structures of 7111577 via cif-deposit CGI script. |
7111577.cif |
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Users of the data should acknowledge the original authors of the
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