Crystallography Open Database

Information card for entry 4086415

Preview

Coordinates	4086415.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H47 F6 Fe Ni O2 P3 S2
Calculated formula	C41 H47 F6 Fe Ni O2 P3 S2
SMILES	[Ni]123([S]4[Fe]5678([S]1CC[O]3CC4)(C#[O])[c]1([c]5([c]7([c]8([c]61C)C)C)C)C)[P](CC[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Thiolate-Bridged Nickel‒Iron and Nickel‒Ruthenium Complexes Relevant to the CO-Inhibited State of [NiFe]-Hydrogenase
Authors of publication	Sun, Puhua; Yang, Dawei; Li, Ying; Zhang, Yahui; Su, Linan; Wang, Baomin; Qu, Jingping
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	5
Pages of publication	751
a	16.6651 ± 0.0016 Å
b	16.7535 ± 0.0016 Å
c	33.545 ± 0.003 Å
α	90°
β	94.544 ± 0.003°
γ	90°
Cell volume	9336.3 ± 1.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	8
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0605
Residual factor for significantly intense reflections	0.0518
Weighted residual factors for significantly intense reflections	0.1249
Weighted residual factors for all reflections included in the refinement	0.1293
Goodness-of-fit parameter for all reflections included in the refinement	0.996
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
182517 (current)	2016-05-04	cif/ Updating files of 4086412, 4086413, 4086414, 4086415, 4086416, 4086417 Original log message: Adding full bibliography for 4086412--4086417.cif.	4086415.cif
176817	2016-02-23	cif/ Adding structures of 4086415 via cif-deposit CGI script.	4086415.cif