Crystallography Open Database

Information card for entry 7702458

Preview

Coordinates	7702458.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H46 Br2 Co3 N12
Calculated formula	C46 H44 Br2 Co3 N12
Title of publication	Structural and magnetic properties of Co3(dpa)4Br2 †
Authors of publication	Clérac, Rodolphe; Cotton, F. Albert; Daniels, Lee M.; Dunbar, Kim R.; Murillo, Carlos A.; Wang, Xiaoping
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2001
Journal issue	4
Pages of publication	386
a	13.0483 ± 0.0007 Å
b	11.7668 ± 0.0006 Å
c	14.4367 ± 0.0008 Å
α	90°
β	93.781 ± 0.001°
γ	90°
Cell volume	2211.7 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.053
Residual factor for significantly intense reflections	0.0292
Weighted residual factors for all reflections	0.0813
Weighted residual factors for significantly intense reflections	0.0731
Goodness-of-fit parameter for all reflections	1.03
Goodness-of-fit parameter for significantly intense reflections	1.134
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
243871 (current)	2019-11-28	cif/ Adding structures of 7702452, 7702453, 7702454, 7702455, 7702456, 7702457, 7702458, 7702459, 7702460, 7702461, 7702462 via cif-deposit CGI script.	7702458.cif