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Information card for entry 2019140
Preview
| Coordinates | 2019140.cif |
|---|---|
| Structure factors | 2019140.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>catena</i>-Poly[[diaquabis(4-{4-[4-(pyridin-4-yl)phenoxy]phenyl}pyridine)nickel(II)]-μ~2~-naphthalene-2,6-dicarboxylato] |
|---|---|
| Formula | C56 H42 N4 Ni O8 |
| Calculated formula | C56 H42 N4 Ni O8 |
| SMILES | [Ni]([OH2])([OH2])([n]1ccc(cc1)c1ccc(Oc2ccc(c3ccncc3)cc2)cc1)([n]1ccc(cc1)c1ccc(Oc2ccc(c3ccncc3)cc2)cc1)OC(=O)c1ccc2cc(ccc2c1)C(=O)O[Ni](OC(=O)c1ccc2cc(C(=O)[O-])ccc2c1)([OH2])([OH2])([n]1ccc(cc1)c1ccc(Oc2ccc(cc2)c2ccncc2)cc1)[n]1ccc(cc1)c1ccc(Oc2ccc(c3ccncc3)cc2)cc1 |
| Title of publication | A three-dimensional polycatenation framework: <i>catena</i>-poly[[diaquabis(4-{4-[4-(pyridin-4-yl)phenoxy]phenyl}pyridine)nickel(II)]-μ~2~-naphthalene-2,6-dicarboxylato] |
| Authors of publication | Guo, Cui-Lian; Yao, Xiao-Qiang; Cheng, Yong-Qiang; Liu, Yan |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 9 |
| Pages of publication | 1022 - 1025 |
| a | 11.4739 ± 0.0006 Å |
| b | 15.9431 ± 0.0007 Å |
| c | 13.4291 ± 0.0008 Å |
| α | 90° |
| β | 114.048 ± 0.007° |
| γ | 90° |
| Cell volume | 2243.4 ± 0.2 Å3 |
| Cell temperature | 290 ± 2 K |
| Ambient diffraction temperature | 290 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0667 |
| Residual factor for significantly intense reflections | 0.0469 |
| Weighted residual factors for significantly intense reflections | 0.1134 |
| Weighted residual factors for all reflections included in the refinement | 0.1238 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180860 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/91. |
2019140.cif 2019140.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019140.cif 2019140.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2019140.cif 2019140.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2019140.cif 2019140.hkl |
| 88692 | 2013-10-02 | cif/ Adding structures of 2019140 via cif-deposit CGI script. |
2019140.cif |
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