Crystallography Open Database

Information card for entry 4320824

4320823 << 4320824 >> 4320825

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Coordinates	4320824.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H50 Mn4 N2 O18
Calculated formula	C52 H50 Mn4 N2 O18
SMILES	C1(C)=[O][Mn]234([O]5[Mn]6(O1)([n]1ccccc1)([O]1[Mn]78([O]=C(C)O[Mn]51([O]=C(O8)C)[O]=C(C)O3)(OC(C)=[O]6)OC(=CC(c1ccccc1)=[O]7)c1ccccc1)[O]=C(O2)C)[O]=C(C=C(c1ccccc1)O4)c1ccccc1.c1ccccn1
Title of publication	Tetranuclear Manganese Carboxylate Complexes with a Trigonal Pyramidal Metal Topology via Controlled Potential Electrolysis
Authors of publication	Sheyi Wang; Michael S. Wemple; Jae Yoo; Kirsten Folting; John C. Huffman; Karl S. Hagen; David N. Hendrickson; George Christou
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	1501 - 1513
a	10.868 ± 0.003 Å
b	13.864 ± 0.003 Å
c	10.625 ± 0.003 Å
α	108.622 ± 0.015°
β	118.977 ± 0.014°
γ	89.344 ± 0.016°
Cell volume	1307.2 ± 0.6 Å³
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0324
Weighted residual factors for all reflections included in the refinement	0.037
Goodness-of-fit parameter for all reflections included in the refinement	1.2355
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179311 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/08.	4320824.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4320824.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4320824.cif
18137	2011-04-27	../uploads/cif-deposit/cod/cif Adding structures of 4320824 via cif-deposit CGI script.	4320824.cif