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Information card for entry 2230259
Preview
| Coordinates | 2230259.cif |
|---|---|
| Structure factors | 2230259.hkl |
| Original IUCr paper | HTML |
| Chemical name | Diaquabis[5-(2-pyridylmethyl)tetrazolato-κ^2^<i>N</i>^1^,<i>N</i>^5^]zinc(II) |
|---|---|
| Formula | C14 H16 N10 O2 Zn |
| Calculated formula | C14 H16 N10 O2 Zn |
| SMILES | c1cccc2Cc3n([Zn]4(n5c(Cc6cccc[n]46)nnn5)([n]12)([OH2])[OH2])nnn3 |
| Title of publication | Diaquabis[5-(2-pyridylmethyl)tetrazolato-κ^2^<i>N</i>^1^,<i>N</i>^5^]zinc(II) |
| Authors of publication | Liu, Yang; Li, Ya-Ling; Wang, Xiu-Guang; Yang, En-Cui |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 6 |
| Pages of publication | m803 |
| a | 6.6695 ± 0.0004 Å |
| b | 13.8949 ± 0.0008 Å |
| c | 10.8718 ± 0.0005 Å |
| α | 90° |
| β | 127.055 ± 0.002° |
| γ | 90° |
| Cell volume | 804.05 ± 0.08 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0227 |
| Residual factor for significantly intense reflections | 0.0216 |
| Weighted residual factors for significantly intense reflections | 0.0526 |
| Weighted residual factors for all reflections included in the refinement | 0.0533 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181224 (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 2/23/02. |
2230259.cif 2230259.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. |
2230259.cif 2230259.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230259.cif 2230259.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. | 2230259.cif 2230259.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230259.cif 2230259.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230259.cif 2230259.hkl |
| 22230 | 2011-07-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230259 via cif-deposit CGI script. |
2230259.cif |
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Users of the data should acknowledge the original authors of the
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