Crystallography Open Database

Information card for entry 7713427

Preview

Coordinates	7713427.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19.25 H18.5 Cl0.5 Fe I N O4 S
Calculated formula	C19.25 H18.5 Cl0.5 Fe I N O4 S
Title of publication	Structural and functional biomimetics of [Fe]-hydrogenase featuring a mono-, di- or tetrasubstituted pyridine ligand with a <i>fac</i>-C, N, and S ligation.
Authors of publication	Song, Li-Cheng; Zhang, Zhen-Qing; Liu, Bei-Bei
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2023
Journal volume	52
Journal issue	27
Pages of publication	9215 - 9228
a	9.4758 ± 0.0004 Å
b	9.5929 ± 0.0004 Å
c	12.9156 ± 0.0005 Å
α	68.567 ± 0.001°
β	83.093 ± 0.001°
γ	85.975 ± 0.002°
Cell volume	1084.47 ± 0.08 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0391
Residual factor for significantly intense reflections	0.0305
Weighted residual factors for significantly intense reflections	0.083
Weighted residual factors for all reflections included in the refinement	0.0885
Goodness-of-fit parameter for all reflections included in the refinement	0.992
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
285162 (current)	2023-07-12	cif/ Adding structures of 7713426, 7713427, 7713428, 7713429, 7713430 via cif-deposit CGI script.	7713427.cif