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Information card for entry 2235602
Preview
| Coordinates | 2235602.cif |
|---|---|
| Structure factors | 2235602.hkl |
| Original IUCr paper | HTML |
| Chemical name | [6,13-Bis(2,4-dichlorobenzoyl)-5,7,12,14- tetramethyldibenzo[<i>b</i>,<i>i</i>][1,4,8,11]tetraazacyclotetradecinato- κ^4^<i>N</i>]nickel(II) acetone monosolvate |
|---|---|
| Formula | C39 H32 Cl4 N4 Ni O3 |
| Calculated formula | C39 H32 Cl4 N4 Ni O3 |
| SMILES | [Ni]123N4c5c([N]=1C(C(C(=O)c1ccc(Cl)cc1Cl)=C(N3c1c([N]2=C(C(=C4C)C(=O)c2c(Cl)cc(Cl)cc2)C)cccc1)C)C)cccc5.O=C(C)C |
| Title of publication | [6,13-Bis(2,4-dichlorobenzoyl)-5,7,12,14-tetramethyldibenzo[<i>b</i>,<i>i</i>][1,4,8,11]tetraazacyclotetradecinato- κ^4^<i>N</i>]nickel(II) acetone monosolvate |
| Authors of publication | Jiang, Bo-Kun; Shen, Xuan; Wang, Xin; Su, Fan; Zhu, Dun-Ru |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 7 |
| Pages of publication | m871 |
| a | 11.546 ± 0.003 Å |
| b | 27.134 ± 0.007 Å |
| c | 12.149 ± 0.003 Å |
| α | 90° |
| β | 110.372 ± 0.004° |
| γ | 90° |
| Cell volume | 3568.1 ± 1.6 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.2085 |
| Residual factor for significantly intense reflections | 0.0776 |
| Weighted residual factors for significantly intense reflections | 0.1413 |
| Weighted residual factors for all reflections included in the refinement | 0.1899 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181278 (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 2/23/56. |
2235602.cif 2235602.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. |
2235602.cif 2235602.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235602.cif 2235602.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. | 2235602.cif 2235602.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235602.cif 2235602.hkl |
| 64073 | 2012-08-11 | cif/ Adding structures of 2235602 via cif-deposit CGI script. |
2235602.cif |
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Users of the data should acknowledge the original authors of the
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