Crystallography Open Database

Information card for entry 7241152

Preview

Coordinates	7241152.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H35 B Cl F4 Fe N Ni O P2 S2
Calculated formula	C40 H35 B Cl F4 Fe N Ni O P2 S2
SMILES	[Ni]123456([Fe]78([S]1CN(c1ccc(Cl)cc1)C[S]27)([P](c1ccccc1)(c1ccccc1)C=C[P]8(c1ccccc1)c1ccccc1)C#[O])[cH]1[cH]4[cH]5[cH]6[cH]31.[B](F)(F)(F)[F-]
Title of publication	Heterodinuclear nickel(ii)‒iron(ii) azadithiolates as structural and functional models for the active site of [NiFe]-hydrogenases
Authors of publication	Song, Li-Cheng; Liu, Bei-Bei; Liu, Wen-Bo; Tan, Zheng-Lei
Journal of publication	RSC Advances
Year of publication	2020
Journal volume	10
Journal issue	53
Pages of publication	32069 - 32077
a	17.861 ± 0.004 Å
b	11.063 ± 0.002 Å
c	22.252 ± 0.005 Å
α	90°
β	108.15 ± 0.03°
γ	90°
Cell volume	4178.1 ± 1.7 Å³
Cell temperature	113.15 K
Ambient diffraction temperature	113.15 K
Number of distinct elements	11
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	0.0866
Residual factor for significantly intense reflections	0.0693
Weighted residual factors for significantly intense reflections	0.1538
Weighted residual factors for all reflections included in the refinement	0.1648
Goodness-of-fit parameter for all reflections included in the refinement	1.127
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
258005 (current)	2020-10-06	cif/ Updating files of 7241152, 7241153, 7241154 Original log message: Adding full bibliography for 7241152--7241154.cif.	7241152.cif
255735	2020-08-29	cif/ Adding structures of 7241152, 7241153, 7241154 via cif-deposit CGI script.	7241152.cif