Crystallography Open Database

Information card for entry 1519780

1519779 << 1519780 >> 1519781

Preview

Coordinates	1519780.cif

Structure parameters

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	233
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 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.	1519780.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.	1519780.cif
137048	2015-05-20	cif/ Adding structures of 1519780 via cif-deposit CGI script.	1519780.cif