Crystallography Open Database

Information card for entry 7042457

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Coordinates	7042457.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H18 Br Fe Mn N3 O4 S2
Calculated formula	C12 H18 Br Fe Mn N3 O4 S2
SMILES	C1C[N]23CC[N]4([Fe]53(N=O)[S]1[Mn](C#[O])(C#[O])(Br)(C#[O])[S]5CC4)CCC2
Title of publication	Comparisons of MN2S2vs. bipyridine as redox-active ligands to manganese and rhenium in (L-L)M'(CO)3Cl complexes.
Authors of publication	Lunsford, Allen M.; Goldstein, Kristina F.; Cohan, Matthew A.; Denny, Jason A.; Bhuvanesh, Nattamai; Ding, Shengda; Hall, Michael B.; Darensbourg, Marcetta Y.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2017
Journal volume	46
Journal issue	16
Pages of publication	5175 - 5182
a	18.6248 ± 0.0015 Å
b	10.8713 ± 0.0009 Å
c	9.1657 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1855.8 ± 0.3 Å³
Cell temperature	110.15 K
Ambient diffraction temperature	110.15 K
Number of distinct elements	8
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0484
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.0897
Weighted residual factors for all reflections included in the refinement	0.0917
Goodness-of-fit parameter for all reflections included in the refinement	1.172
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
196422 (current)	2017-05-06	cif/ Updating files of 7042451, 7042452, 7042453, 7042454, 7042455, 7042456, 7042457 Original log message: Adding full bibliography for 7042451--7042457.cif.	7042457.cif
194217	2017-03-14	cif/ Adding structures of 7042451, 7042452, 7042453, 7042454, 7042455, 7042456, 7042457 via cif-deposit CGI script.	7042457.cif