Crystallography Open Database

Information card for entry 7042451

Preview

Coordinates	7042451.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H26 Cl Co N3 O5 Re S2
Calculated formula	C16 H26 Cl Co N3 O5 Re S2
SMILES	[Re]1(Cl)([S]2[Co]34([S]1CC[N]13CCC[N]4(CC1)CC2)N=O)(C#[O])(C#[O])C#[O].O1CCCC1
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	8.4344 ± 0.0004 Å
b	22.0021 ± 0.001 Å
c	11.9816 ± 0.0008 Å
α	90°
β	97.361 ± 0.002°
γ	90°
Cell volume	2205.2 ± 0.2 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0278
Residual factor for significantly intense reflections	0.0255
Weighted residual factors for significantly intense reflections	0.0646
Weighted residual factors for all reflections included in the refinement	0.0698
Goodness-of-fit parameter for all reflections included in the refinement	1.125
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.	7042451.cif
194217	2017-03-14	cif/ Adding structures of 7042451, 7042452, 7042453, 7042454, 7042455, 7042456, 7042457 via cif-deposit CGI script.	7042451.cif