Crystallography Open Database

Information card for entry 4124634

Preview

Coordinates	4124634.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H48.5 Cl4 Fe2 N8 O9.25
Calculated formula	C52 H48 Cl4 Fe2 N8 O9.25
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	12.8064 ± 0.0005 Å
b	13.949 ± 0.0005 Å
c	15.8844 ± 0.0006 Å
α	91.03 ± 0.002°
β	96.339 ± 0.002°
γ	116.243 ± 0.002°
Cell volume	2522.39 ± 0.17 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	0.1076
Residual factor for significantly intense reflections	0.0586
Weighted residual factors for significantly intense reflections	0.1353
Weighted residual factors for all reflections included in the refinement	0.1563
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	1.0333 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176429 (current)	2016-02-13	cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary.	4124634.cif
170071	2015-11-06	cif/ Updating files of 4124634, 4124635 Original log message: Adding full bibliography for 4124634--4124635.cif.	4124634.cif
161101	2015-10-09	cif/ Adding structures of 4124634 via cif-deposit CGI script.	4124634.cif