Crystallography Open Database

Information card for entry 1519527

1519526 << 1519527 >> 1519528

Preview

Coordinates	1519527.cif

Structure parameters

Formula	C31 H60 F12 Fe2 N18 O16 S4
Calculated formula	C31 H54.5 F12 Fe2 N18 O16 S4
Title of publication	C31H60F12Fe2N18O16S4
Authors of publication	Matthews, Craig J.; Horton, Peter N.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2003
Pages of publication	987
a	24.119 ± 0.0006 Å
b	21.7004 ± 0.0003 Å
c	21.815 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	11417.8 ± 0.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
Space group number	45
Hermann-Mauguin space group symbol	I b a 2
Hall space group symbol	I 2 -2c
Residual factor for all reflections	0.0886
Residual factor for significantly intense reflections	0.0606
Weighted residual factors for significantly intense reflections	0.1517
Weighted residual factors for all reflections included in the refinement	0.1662
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176428 (current)	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.	1519527.cif
136106	2015-05-12	cif/ Adding structures of 1519527 via cif-deposit CGI script.	1519527.cif