Crystallography Open Database

Information card for entry 4314555

Preview

Coordinates	4314555.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H91 Cl4 Fe3 Mn N18 O26
Calculated formula	C46 H91 Cl4 Fe3 Mn N18 O26
Title of publication	Metal-Complexes As Ligands to Generate Asymmetric Homo- and Heterodinuclear MAIIIMBII Species: a Magneto-Structural and Spectroscopic Comparison of Imidazole-N versus Pyridine-N
Authors of publication	Biplab Biswas; Sunita Salunke-Gawali; Thomas Weyhermüller; Vinzenz Bachler; Eckhard Bill; Phalguni Chaudhuri
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	626 - 641
a	16.5869 ± 0.0009 Å
b	11.5184 ± 0.0007 Å
c	36.43 ± 0.002 Å
α	90°
β	95.943 ± 0.004°
γ	90°
Cell volume	6922.7 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.0768
Residual factor for significantly intense reflections	0.0503
Weighted residual factors for significantly intense reflections	0.1122
Weighted residual factors for all reflections included in the refinement	0.1282
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179221 (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 4/31/45.	4314555.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4314555.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4314555.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4314555.cif
7698	2011-02-02	../uploads/cif-deposit/cod/cif Adding structures of 4314555 via cif-deposit CGI script.	4314555.cif