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Information card for entry 2234110
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| Coordinates | 2234110.cif |
|---|---|
| Structure factors | 2234110.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>cis</i>-Bis[(4-nitrophenyl)cyanamido-κ<i>N</i>^1^]bis(1,10-phenanthroline- κ^2^<i>N</i>,<i>N</i>')nickel(II) methanol monosolvate |
|---|---|
| Formula | C39 H28 N10 Ni O5 |
| Calculated formula | C39 H28 N10 Ni O5 |
| SMILES | CO.O=N(=O)c1ccc(N=C=N[Ni]23([n]4c5c6[n]2cccc6ccc5ccc4)([n]2c4c5[n]3cccc5ccc4ccc2)N=C=Nc2ccc(cc2)N(=O)=O)cc1 |
| Title of publication | <i>cis</i>-Bis[(4-nitrophenyl)cyanamido-κ<i>N</i>^1^]bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')nickel(II) methanol monosolvate |
| Authors of publication | Chiniforoshan, Hossein; Jazestani, Mehdi; Notash, Behrouz |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 4 |
| Pages of publication | m417 - m418 |
| a | 10.019 ± 0.002 Å |
| b | 11.307 ± 0.002 Å |
| c | 16.403 ± 0.003 Å |
| α | 103.54 ± 0.03° |
| β | 92.96 ± 0.03° |
| γ | 99.77 ± 0.03° |
| Cell volume | 1772.3 ± 0.7 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0951 |
| Residual factor for significantly intense reflections | 0.0605 |
| Weighted residual factors for significantly intense reflections | 0.125 |
| Weighted residual factors for all reflections included in the refinement | 0.1393 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181263 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/41. |
2234110.cif 2234110.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2234110.cif 2234110.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234110.cif 2234110.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2234110.cif 2234110.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234110.cif 2234110.hkl |
| 55366 | 2012-05-05 | cif/ Adding structures of 2234110 via cif-deposit CGI script. |
2234110.cif |
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Users of the data should acknowledge the original authors of the
structural data.