Crystallography Open Database

Information card for entry 4513842

Preview

Coordinates	4513842.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C67 H16 B2 Cl2 F40 Fe4 O12 S4
Calculated formula	C67 H16 B2 Cl2 F40 Fe4 O12 S4
Title of publication	Protonation/Reduction of Carbonyl-Rich Diiron Complexes and the Direct Observation of Triprotonated Species: Insights into the Electrocatalytic Mechanism of Hydrogen Formation
Authors of publication	Liu, Yu-Chiao; Chu, Kai-Ti; Huang, Yi-Lan; Hsu, Cheng-Huey; Lee, Gene-Hsiang; Tseng, Mei-Chun; Chiang, Ming-Hsi
Journal of publication	ACS Catalysis
Year of publication	2016
Journal volume	6
Journal issue	4
Pages of publication	2559
a	17.7344 ± 0.0005 Å
b	14.2966 ± 0.0004 Å
c	30.6824 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	7779.3 ± 0.4 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	8
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.078
Residual factor for significantly intense reflections	0.0537
Weighted residual factors for significantly intense reflections	0.1038
Weighted residual factors for all reflections included in the refinement	0.1147
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
181413 (current)	2016-04-04	cif/ Updating files of 4513842, 4513843, 4513844, 4513845 Original log message: Adding full bibliography for 4513842--4513845.cif.	4513842.cif
178249	2016-03-18	cif/ Adding structures of 4513842 via cif-deposit CGI script.	4513842.cif