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Information card for entry 2235060
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| Coordinates | 2235060.cif |
|---|---|
| Structure factors | 2235060.hkl |
| Original IUCr paper | HTML |
| Chemical name | [2-({Benzyl[2-(benzyl{5-methyl-2-oxido-3-[(pyridin-2- ylmethyl)iminomethyl]benzyl}amino)ethyl]azaniumyl}methyl)-4-methyl- 6-[(pyridin-2-ylmethyl)iminomethyl]phenolato]nickel(II) perchlorate methanol disolvate |
|---|---|
| Formula | C48 H55 Cl N6 Ni O8 |
| Calculated formula | C48 H55 Cl N6 Ni O8 |
| SMILES | [Ni]12345[n]6ccccc6C[N]1=Cc1cc(cc(c1O4)CN(Cc1ccccc1)CC[NH+](Cc1ccccc1)Cc1c(c(cc(c1)C)C=[N]2Cc1cccc[n]31)O5)C.CO.CO.Cl(=O)(=O)(=O)[O-] |
| Title of publication | [2-({Benzyl[2-(benzyl{5-methyl-2-oxido-3-[(pyridin-2-ylmethyl)iminomethyl]benzyl}amino)ethyl]azaniumyl}methyl)-4-methyl-6-[(pyridin-2-ylmethyl)iminomethyl]phenolato]nickel(II) perchlorate methanol disolvate |
| Authors of publication | Liu, Ming; Mao, Jia-Wei; Pan, Zhi-Quan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 6 |
| Pages of publication | m860 - m861 |
| a | 11.2875 ± 0.0006 Å |
| b | 13.0874 ± 0.0007 Å |
| c | 16.3325 ± 0.0009 Å |
| α | 93.902 ± 0.001° |
| β | 107.537 ± 0.001° |
| γ | 95.31 ± 0.001° |
| Cell volume | 2279 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0462 |
| Residual factor for significantly intense reflections | 0.0371 |
| Weighted residual factors for significantly intense reflections | 0.1296 |
| Weighted residual factors for all reflections included in the refinement | 0.1651 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.153 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181272 (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 2/23/50. |
2235060.cif 2235060.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2235060.cif 2235060.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235060.cif 2235060.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. | 2235060.cif 2235060.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235060.cif 2235060.hkl |
| 61708 | 2012-07-05 | cif/ Adding structures of 2235060 via cif-deposit CGI script. |
2235060.cif |
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Users of the data should acknowledge the original authors of the
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