Crystallography Open Database

Information card for entry 4086417

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Coordinates	4086417.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H54 F6 Ni O2 P3 Ru S2
Calculated formula	C44 H54 F6 Ni O2 P3 Ru S2
SMILES	[Ru]12345([S]6[Ni]78([P](c9ccccc9)(CC[P]7(c7ccccc7)c7ccccc7)c7ccccc7)[S]1CC[O]8CC6)([c]1([c]3([c]2([c]5([c]41C)C)C)C)C)C#[O].[P](F)(F)(F)(F)(F)[F-].C(CCCC)C
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	16.7547 ± 0.0007 Å
b	16.804 ± 0.0007 Å
c	33.4582 ± 0.0014 Å
α	90°
β	93.988 ± 0.002°
γ	90°
Cell volume	9397.2 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0551
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.1099
Weighted residual factors for all reflections included in the refinement	0.1146
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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.	4086417.cif
176819	2016-02-23	cif/ Adding structures of 4086417 via cif-deposit CGI script.	4086417.cif