Crystallography Open Database

Information card for entry 4317687

Preview

Coordinates	4317687.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[Mn2III,III(O)(terpy)2(CF3CO2)4].3/2CH2Cl2
Formula	C39.5 H25 Cl3 F12 Mn2 N6 O9
Calculated formula	C39.5 H23 Cl3 F12 Mn2 N6 O9
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	14.447 ± 0.004 Å
b	15.875 ± 0.005 Å
c	20.926 ± 0.006 Å
α	93.488 ± 0.005°
β	94.889 ± 0.005°
γ	101.781 ± 0.006°
Cell volume	4666 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1298
Residual factor for significantly intense reflections	0.0706
Weighted residual factors for significantly intense reflections	0.1827
Weighted residual factors for all reflections included in the refinement	0.2068
Goodness-of-fit parameter for all reflections included in the refinement	1.092
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4317687.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4317687.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4317687.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' ) &	4317687.cif
13965	2011-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4317687 via cif-deposit CGI script.	4317687.cif