Crystallography Open Database

Information card for entry 4314554

Preview

Coordinates	4314554.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H60 Cl5 Fe2 Mn N15 O11
Calculated formula	C33 H60 Cl4.999 Fe2 Mn N15 O10.996
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	12.284 ± 0.003 Å
b	12.414 ± 0.003 Å
c	16.68 ± 0.005 Å
α	78.78 ± 0.005°
β	84.084 ± 0.005°
γ	87.053 ± 0.005°
Cell volume	2480.4 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0771
Residual factor for significantly intense reflections	0.0449
Weighted residual factors for significantly intense reflections	0.094
Weighted residual factors for all reflections included in the refinement	0.1091
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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.	4314554.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4314554.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4314554.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' ) &	4314554.cif
7697	2011-02-02	../uploads/cif-deposit/cod/cif Adding structures of 4314554 via cif-deposit CGI script.	4314554.cif