Crystallography Open Database

Information card for entry 4314550

Preview

Coordinates	4314550.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H39 Cl2 Cu Fe N12 O11
Calculated formula	C24 H39 Cl2 Cu Fe N12 O11.04
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	12.2693 ± 0.0016 Å
b	12.2693 ± 0.0016 Å
c	78.349 ± 0.009 Å
α	90°
β	90°
γ	120°
Cell volume	10214 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	167
Hermann-Mauguin space group symbol	R -3 c :H
Hall space group symbol	-R 3 2"c
Residual factor for all reflections	0.0728
Residual factor for significantly intense reflections	0.0532
Weighted residual factors for significantly intense reflections	0.124
Weighted residual factors for all reflections included in the refinement	0.1341
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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
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.	4314550.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4314550.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4314550.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' ) &	4314550.cif
7693	2011-02-02	../uploads/cif-deposit/cod/cif Adding structures of 4314550 via cif-deposit CGI script.	4314550.cif