Crystallography Open Database

Information card for entry 1519561

1519560 << 1519561 >> 1519562

Preview

Coordinates	1519561.cif

Structure parameters

Formula	C21 H31 N4 Ni O6.5 S2
Calculated formula	C21 H22 N4 Ni O6.5 S2
SMILES	O.O.O.O.O.[Ni]123Sc4c(C=[N]2CCC[N]3=Cc2cc(cc(c2S1)/C=N/O)C)cc(cc4/C=N/O)C
Title of publication	C21H31N4NiO6.50S2
Authors of publication	Smith, Paul D.; Light, Mark E.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2003
Pages of publication	1215
a	8.2431 ± 0.0005 Å
b	17.0179 ± 0.0011 Å
c	19.4384 ± 0.0012 Å
α	74.385 ± 0.002°
β	83.143 ± 0.003°
γ	82.03 ± 0.004°
Cell volume	2591.2 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1022
Residual factor for significantly intense reflections	0.0662
Weighted residual factors for significantly intense reflections	0.1761
Weighted residual factors for all reflections included in the refinement	0.1971
Goodness-of-fit parameter for all reflections included in the refinement	0.95
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

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.	1519561.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1519561.cif
136167	2015-05-13	cif/ Adding structures of 1519561 via cif-deposit CGI script.	1519561.cif