Crystallography Open Database

Information card for entry 7702459

Preview

Coordinates	7702459.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55.25 H53 Br2 Co3 N12
Calculated formula	C55.25 H32 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	16.835 ± 0.001 Å
b	18.06 ± 0.002 Å
c	19.243 ± 0.002 Å
α	81.636 ± 0.002°
β	82.881 ± 0.002°
γ	62.516 ± 0.001°
Cell volume	5124.4 ± 0.8 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0876
Residual factor for significantly intense reflections	0.0484
Weighted residual factors for all reflections	0.1308
Weighted residual factors for significantly intense reflections	0.1158
Goodness-of-fit parameter for all reflections	1.025
Goodness-of-fit parameter for significantly intense reflections	1.145
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.	7702459.cif