Crystallography Open Database

Information card for entry 7211077

Preview

Coordinates	7211077.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H94 Cl2 Fe N10 O20 S2
Calculated formula	C58 H94 Cl2 Fe N10 O20 S2
Title of publication	Coordination polymers of a dipyridylazacrown ligand: structural, thermal and spectroscopic properties
Authors of publication	Gee, William J.; Moubaraki, Boujemaa; Murray, Keith S.; Batten, Stuart R.
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	45
Pages of publication	9655
a	12.6015 ± 0.0003 Å
b	23.5649 ± 0.0004 Å
c	23.6458 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	7021.7 ± 0.3 Å³
Cell temperature	123.01 ± 0.15 K
Ambient diffraction temperature	123.01 ± 0.15 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0735
Residual factor for significantly intense reflections	0.0503
Weighted residual factors for significantly intense reflections	0.1315
Weighted residual factors for all reflections included in the refinement	0.1434
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180441 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/10.	7211077.cif
90199	2013-11-17	cif/ Adding structures of 7211071, 7211072, 7211073, 7211074, 7211075, 7211076, 7211077, 7211078 via cif-deposit CGI script.	7211077.cif