Crystallography Open Database

Information card for entry 4317686

Preview

Coordinates	4317686.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[Mn2III,III(O)(terpy)2(CF3CO2)4].H20.2CH2Cl2
Formula	C40 H28 Cl4 F12 Mn2 N6 O10
Calculated formula	C40 H26 Cl4 F12 Mn2 N6 O10
Title of publication	Two New Terpyridine Dimanganese Complexes: A Manganese(III,III) Complex with a Single Unsupported Oxo Bridge and a Manganese(III,IV) Complex with a Dioxo Bridge. Synthesis, Structure, and Redox Properties
Authors of publication	Carole Baffert; Marie-Noëlle Collomb; Alain Deronzier; Jacques Pécaut; Julian Limburg; Robert H. Crabtree; Gary W. Brudvig
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	1404 - 1411
a	18.528 ± 0.002 Å
b	16.6292 ± 0.0016 Å
c	16.9803 ± 0.0017 Å
α	90°
β	117.838 ± 0.002°
γ	90°
Cell volume	4626.3 ± 0.8 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1735
Residual factor for significantly intense reflections	0.0869
Weighted residual factors for significantly intense reflections	0.2302
Weighted residual factors for all reflections included in the refinement	0.2519
Goodness-of-fit parameter for all reflections included in the refinement	1.262
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
179256 (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 4/31/76.	4317686.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4317686.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4317686.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' ) &	4317686.cif
13964	2011-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4317686 via cif-deposit CGI script.	4317686.cif