Crystallography Open Database

Information card for entry 7224913

Preview

Coordinates	7224913.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H46 Cl4 N2 Ni2 O2 S8
Calculated formula	C54 H46 Cl4 N2 Ni2 O2 S8
Title of publication	Reactions of dinuclear Ni2 complexes [Ni(RNPyS4)]2 (RNPyS4 = 2,6-bis(2-mercaptophenylthiomethyl-4-R-pyridine) with Fe(CO)3(BDA) (BDA = benzylidene acetone) leading to heterodinuclear NiFe and mononuclear Fe complexes related to the active sites of [NiFe]- and [Fe]-hydrogenases
Authors of publication	Song, Li-Cheng; Lu, Yu; Meng, Cao; Yang, Xi-Yue
Journal of publication	RSC Adv.
Year of publication	2016
a	14.2635 ± 0.0017 Å
b	14.4664 ± 0.0016 Å
c	15.3841 ± 0.0018 Å
α	103.3 ± 0.001°
β	113.87 ± 0.001°
γ	97.769 ± 0.002°
Cell volume	2730.5 ± 0.5 Å³
Cell temperature	113 K
Ambient diffraction temperature	113 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	0.0257
Residual factor for significantly intense reflections	0.0235
Weighted residual factors for significantly intense reflections	0.0629
Weighted residual factors for all reflections included in the refinement	0.0639
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
182097 (current)	2016-04-13	cif/ Adding structures of 7224913, 7224914, 7224915, 7224916 via cif-deposit CGI script.	7224913.cif