Crystallography Open Database

Information card for entry 4124635

Preview

Coordinates	4124635.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H29.56 Cl3 Fe N5 O2.28
Calculated formula	C29 H26.75 Cl3 Fe N5 O2.283
Title of publication	Iron Complexes of Square Planar Tetradentate Polypyridyl-Type Ligands as Catalysts for Water Oxidation.
Authors of publication	Wickramasinghe, Lanka D.; Zhou, Rongwei; Zong, Ruifa; Vo, Pascal; Gagnon, Kevin J.; Thummel, Randolph P.
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	41
Pages of publication	13260 - 13263
a	13.556 ± 0.0006 Å
b	14.0832 ± 0.0005 Å
c	17.1999 ± 0.0007 Å
α	85.457 ± 0.003°
β	86.877 ± 0.002°
γ	64.143 ± 0.002°
Cell volume	2944.9 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1111
Residual factor for significantly intense reflections	0.0654
Weighted residual factors for significantly intense reflections	0.1467
Weighted residual factors for all reflections included in the refinement	0.167
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	0.7749 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
211332 (current)	2018-10-05	cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter.	4124635.cif
170071	2015-11-06	cif/ Updating files of 4124634, 4124635 Original log message: Adding full bibliography for 4124634--4124635.cif.	4124635.cif
161102	2015-10-09	cif/ Adding structures of 4124635 via cif-deposit CGI script.	4124635.cif