Crystallography Open Database

Information card for entry 7037840

Preview

Coordinates	7037840.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	compound 8
Formula	C13 H22 D F3 Fe2 O7 P2 S4
Calculated formula	C13 H22 D F3 Fe2 O7 P2 S4
SMILES	[Fe]123([Fe]4([P](C)(C)C)([S]1CSC[S]24)(C#[O])(C#[O])[2H]3)([P](C)(C)C)(C#[O])C#[O].S(=O)(=O)([O-])C(F)(F)F
Title of publication	Synthesis, characterization, and H/D exchange of μ-hydride-containing [FeFe]-hydrogenase subsite models formed by protonation reactions of (μ-TDT)Fe2(CO)4(PMe3)2 (TDT = SCH2SCH2S) with protic acids.
Authors of publication	Song, Li-Cheng; Zhu, An-Guo; Guo, Yuan-Qiang
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	12
Pages of publication	5021 - 5029
a	11.214 ± 0.002 Å
b	18.025 ± 0.004 Å
c	13.72 ± 0.003 Å
α	90°
β	112.3 ± 0.03°
γ	90°
Cell volume	2565.8 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
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	0.0797
Residual factor for significantly intense reflections	0.0624
Weighted residual factors for significantly intense reflections	0.1703
Weighted residual factors for all reflections included in the refinement	0.1845
Goodness-of-fit parameter for all reflections included in the refinement	1.096
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
181679 (current)	2016-04-05	cif/ Updating files of 7037836, 7037837, 7037838, 7037839, 7037840 Original log message: Adding full bibliography for 7037836--7037840.cif.	7037840.cif
173499	2016-01-05	cif/ Adding structures of 7037836, 7037837, 7037838, 7037839, 7037840 via cif-deposit CGI script.	7037840.cif