Crystallography Open Database

Information card for entry 4312039

4312038 << 4312039 >> 4312040

Preview

Coordinates	4312039.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C114 H122 Mn9 N60 O46
Calculated formula	C114 H90 Mn9 N58 O48
Title of publication	Mixed Valence Mn(II)/Mn(III) [3 x 3] Grid Complexes: Structural, Electrochemical, Spectroscopic, and Magnetic Properties
Authors of publication	Laurence K. Thompson; Timothy L. Kelly; Louise N. Dawe; Hilde Grove; Martin T. Lemaire; Judith A. K. Howard; Elinor C. Spencer; Craig J. Matthews; Stuart T. Onions; Simon J. Coles; Peter N. Horton; Michael B. Hursthouse; Mark E. Light
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	7605 - 7616
a	21.3083 ± 0.0019 Å
b	23.611 ± 0.002 Å
c	32.178 ± 0.003 Å
α	90°
β	93.82 ± 0.002°
γ	90°
Cell volume	16153 ± 2 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1891
Residual factor for significantly intense reflections	0.1238
Weighted residual factors for significantly intense reflections	0.337
Weighted residual factors for all reflections included in the refinement	0.3792
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
179159 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/20.	4312039.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4312039.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4312039.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4312039.cif
3544	2010-11-16	../uploads/cif-deposit/cod/cif Adding structures of 4312039 via cif-deposit CGI script.	4312039.cif