Crystallography Open Database

Information card for entry 7059793

Preview

Coordinates	7059793.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14.5 H29 Cl3 N2 Ni O2 S2
Calculated formula	C14.5 H29 Cl3 N2 Ni O2 S2
Title of publication	Two heterodinuclear NiFe-based sulfenate complexes mimicking an S-oxygenated intermediate of an O2-tolerant [NiFe]-H2ase: synthesis, structures, and reactivity
Authors of publication	Song, Li-Cheng; Chen, Wei; Feng, Li
Journal of publication	New Journal of Chemistry
Year of publication	2020
Journal volume	44
Journal issue	33
Pages of publication	14015 - 14023
a	12.423 ± 0.003 Å
b	12.854 ± 0.003 Å
c	14.255 ± 0.003 Å
α	83.97 ± 0.03°
β	89.15 ± 0.03°
γ	74.77 ± 0.03°
Cell volume	2184 ± 0.9 Å³
Cell temperature	113.15 K
Ambient diffraction temperature	113.15 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.061
Residual factor for significantly intense reflections	0.046
Weighted residual factors for significantly intense reflections	0.113
Weighted residual factors for all reflections included in the refinement	0.1224
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
257705 (current)	2020-10-06	cif/ Updating files of 7059789, 7059790, 7059791, 7059792, 7059793 Original log message: Adding full bibliography for 7059789--7059793.cif.	7059793.cif
256138	2020-09-06	cif/ Updating files of 7059789, 7059790, 7059791, 7059792, 7059793 Original log message: Adding full bibliography for 7059789--7059793.cif.	7059793.cif
254499	2020-07-23	cif/ Adding structures of 7059789, 7059790, 7059791, 7059792, 7059793 via cif-deposit CGI script.	7059793.cif