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Information card for entry 2239373
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Coordinates | 2239373.cif |
---|---|
Structure factors | 2239373.hkl |
Original IUCr paper | HTML |
Chemical name | Diaquabis[<i>N</i>-(2-fluorobenzyl)-<i>N</i>-nitrosohydroxylaminato-κ^2^<i>O</i>,<i>O</i>']nickel(II) |
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Formula | C14 H16 F2 N4 Ni O6 |
Calculated formula | C14 H16 F2 N4 Ni O6 |
SMILES | c1(c(cccc1)CN1N=[O][Ni]2(O1)([OH2])(ON(Cc1c(cccc1)F)N=[O]2)[OH2])F |
Title of publication | Diaquabis[<i>N</i>-(2-fluorobenzyl)-<i>N</i>-nitrosohydroxylaminato-κ^2^<i>O</i>,<i>O</i>']nickel(II) |
Authors of publication | Kovalchukova, Olga; Bostanabad, Ali Sheikh; Stash, Adam; Strashnova, Svetlana; Zyuzin, Igor |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2014 |
Journal volume | 70 |
Journal issue | 3 |
Pages of publication | m98 - m99 |
a | 15.411 ± 0.003 Å |
b | 7.235 ± 0.001 Å |
c | 7.604 ± 0.001 Å |
α | 90° |
β | 91.65 ± 0.03° |
γ | 90° |
Cell volume | 847.5 ± 0.2 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 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 | 0.0675 |
Residual factor for significantly intense reflections | 0.0222 |
Weighted residual factors for significantly intense reflections | 0.0627 |
Weighted residual factors for all reflections included in the refinement | 0.0661 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
181893 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/93. |
2239373.cif 2239373.hkl |
181312 | 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 2/23/93. |
2239373.cif 2239373.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. |
2239373.cif 2239373.hkl |
110656 | 2014-04-19 | cif/ hkl/ Adding structures of 2239373 via cif-deposit CGI script. |
2239373.cif 2239373.hkl |
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Users of the data should acknowledge the original authors of the
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