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Information card for entry 1519778
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Coordinates | 1519778.cif |
---|
Formula | C21 H22 Fe0.5 N Ni0.5 O2 P S2 |
---|---|
Calculated formula | C21 H22 Fe0.5 N Ni0.5 O2 P S2 |
Title of publication | C21H22Fe0.5N1Ni0.5O2P1S2 |
Authors of publication | Devillanova, Francesco; Aragoni, Carla; Arca, Massimiliano; Huth, Susanne L.; Hursthouse, Michael B. |
Journal of publication | Crystal Structure Report Archive |
Year of publication | 2006 |
Pages of publication | 231 |
a | 9.1961 ± 0.0003 Å |
b | 10.5439 ± 0.0004 Å |
c | 12.5033 ± 0.0004 Å |
α | 113.948 ± 0.002° |
β | 98.202 ± 0.002° |
γ | 95.732 ± 0.002° |
Cell volume | 1079.84 ± 0.07 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 8 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0734 |
Residual factor for significantly intense reflections | 0.0421 |
Weighted residual factors for significantly intense reflections | 0.0849 |
Weighted residual factors for all reflections included in the refinement | 0.0955 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
176429 (current) | 2016-02-13 | cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary. |
1519778.cif |
176428 | 2016-02-13 | cif/ (antanas@kurmis) Replacing _cod_cif_authors_sg_Hall tag with _cod_original_sg_symbol_Hall tag and _cod_cif_authors_sg_H-M tag with _cod_original_sg_symbol_H-M tag in multiple entries sine the replaced tags are deprecated according to the COD CIF dictionary. |
1519778.cif |
137046 | 2015-05-20 | cif/ Adding structures of 1519778 via cif-deposit CGI script. |
1519778.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.