Crystallography Open Database

Information card for entry 4119206

4119205 << 4119206 >> 4119207

Preview

Coordinates	4119206.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C79 H80 Mn4 N6 O16.08
Calculated formula	C79 H80 Mn4 N6 O16.09
Title of publication	Oxygen Atom Transfer and Oxidative Water Incorporation in Cuboidal Mn3MOn Complexes Based on Synthetic, Isotopic Labeling, and Computational Studies
Authors of publication	Jacob S. Kanady; Jose L. Mendoza-Cortes; Emily Y. Tsui; Robert J. Nielsen; William A. Goddard; Theodor Agapie
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	1073 - 1082
a	13.7255 ± 0.0006 Å
b	18.1596 ± 0.0007 Å
c	28.1662 ± 0.0011 Å
α	90°
β	92.62 ± 0.002°
γ	90°
Cell volume	7013.1 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.1327
Residual factor for significantly intense reflections	0.0569
Weighted residual factors for significantly intense reflections	0.0549
Weighted residual factors for all reflections included in the refinement	0.0586
Goodness-of-fit parameter for all reflections included in the refinement	1.277
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
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.	4119206.cif
178963	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/92.	4119206.cif
103277	2014-02-27	cif/ Adding structures of 4119206 via cif-deposit CGI script.	4119206.cif