Crystallography Open Database

Information card for entry 7119750

7119749 << 7119750 >> 7119751

Preview

Coordinates	7119750.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H65.5 B F4 Fe N Ni O2.5 P4 S2
Calculated formula	C66 H65.5 B F4 Fe N Ni O2.5 P4 S2
Title of publication	Dithiolato-bridged nickel-iron complexes as models for the active site of [NiFe]-hydrogenases.
Authors of publication	Song, Li-Cheng; Yang, Xi-Yue; Cao, Meng; Gao, Xiu-Yun; Liu, Bei-Bei; Zhu, Liang; Jiang, Feng
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2017
Journal volume	53
Journal issue	27
Pages of publication	3818 - 3821
a	14.4664 ± 0.0018 Å
b	15.2948 ± 0.0017 Å
c	15.8846 ± 0.0015 Å
α	91.325 ± 0.002°
β	102.625 ± 0.002°
γ	114.931 ± 0.002°
Cell volume	3083.6 ± 0.6 Å³
Cell temperature	113 K
Ambient diffraction temperature	113 K
Number of distinct elements	10
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0504
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.0981
Weighted residual factors for all reflections included in the refinement	0.1053
Goodness-of-fit parameter for all reflections included in the refinement	1.102
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
194946 (current)	2017-04-05	cif/ Updating files of 7119749, 7119750, 7119751 Original log message: Adding full bibliography for 7119749--7119751.cif.	7119750.cif
194015	2017-03-07	cif/ Adding structures of 7119749, 7119750, 7119751 via cif-deposit CGI script.	7119750.cif