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Information card for entry 2235069
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| Coordinates | 2235069.cif |
|---|---|
| Structure factors | 2235069.hkl |
| Original IUCr paper | HTML |
| Chemical name | Diaquadichloridobis[quinazolin-4(1<i>H</i>)-one-κ<i>N</i>^3^]nickel(II) |
|---|---|
| Formula | C16 H16 Cl2 N4 Ni O4 |
| Calculated formula | C16 H16 Cl2 N4 Ni O4 |
| SMILES | C1(=O)[N]([Ni](Cl)([N]2=CNc3ccccc3C2=O)(Cl)([OH2])[OH2])=CNc2ccccc12 |
| Title of publication | Diaquadichloridobis[quinazolin-4(1<i>H</i>)-one-κ<i>N</i>^3^]nickel(II) |
| Authors of publication | Shomurotova, Shirin; Turgunov, Kambarali K.; Mukhamedov, Nasir; Tashkhodjaev, Bakhodir |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 6 |
| Pages of publication | m724 |
| a | 6.78 ± 0.0005 Å |
| b | 18.741 ± 0.002 Å |
| c | 6.6106 ± 0.0005 Å |
| α | 90° |
| β | 93.782 ± 0.008° |
| γ | 90° |
| Cell volume | 838.14 ± 0.13 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.0936 |
| Residual factor for significantly intense reflections | 0.0522 |
| Weighted residual factors for significantly intense reflections | 0.1218 |
| Weighted residual factors for all reflections included in the refinement | 0.1387 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.935 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
2235069.cif 2235069.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. |
2235069.cif 2235069.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235069.cif 2235069.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. | 2235069.cif 2235069.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235069.cif 2235069.hkl |
| 61717 | 2012-07-05 | cif/ Adding structures of 2235069 via cif-deposit CGI script. |
2235069.cif |
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Users of the data should acknowledge the original authors of the
structural data.