Crystallography Open Database

Information card for entry 4335365

Preview

Coordinates	4335365.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H20 Cl Mn N6 O8
Calculated formula	C20 H20 Cl Mn N6 O8
Title of publication	An Anionic N-Donor Ligand Promotes Manganese-Catalyzed Water Oxidation
Authors of publication	Karin J. Young; Michael K. Takase; Gary W. Brudvig
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	7615 - 7622
a	12.3103 ± 0.0002 Å
b	12.7533 ± 0.0002 Å
c	15.2151 ± 0.0011 Å
α	90°
β	102.026 ± 0.007°
γ	90°
Cell volume	2336.3 ± 0.19 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	6
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	0.0889
Residual factor for significantly intense reflections	0.0789
Weighted residual factors for significantly intense reflections	0.2208
Weighted residual factors for all reflections included in the refinement	0.2354
Goodness-of-fit parameter for all reflections included in the refinement	1.117
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179456 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/53.	4335365.cif
101292	2014-02-11	cif/ Adding structures of 4335365 via cif-deposit CGI script.	4335365.cif