Crystallography Open Database

Information card for entry 4317685

Preview

Coordinates	4317685.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Chemical name	[Mn2III,IV(O)2(terpy)2(CF3CO2)2](ClO4).CH3CN
Formula	C36 H25 Cl F6 Mn2 N7 O10
Calculated formula	C36 H25 Cl F6 Mn2 N7 O10
SMILES	[Mn]1234([Mn]56(O1)(O2)(OC(=O)C(F)(F)F)[n]1ccccc1c1[n]5c(ccc1)c1[n]6cccc1)(OC(=O)C(F)(F)F)[n]1ccccc1c1[n]3c(ccc1)c1[n]4cccc1.Cl(=O)(=O)(=O)[O-].N#CC
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	9.6174 ± 0.0006 Å
b	22.0264 ± 0.0013 Å
c	18.1985 ± 0.0011 Å
α	90°
β	100.868 ± 0.001°
γ	90°
Cell volume	3786 ± 0.4 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0686
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.0946
Weighted residual factors for all reflections included in the refinement	0.1102
Goodness-of-fit parameter for all reflections included in the refinement	0.937
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
301837 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/31/ Each referenced PubChem compound corresponds to the full crystal structure.	4317685.cif
179256	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.	4317685.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4317685.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4317685.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' ) &	4317685.cif
13963	2011-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4317685 via cif-deposit CGI script.	4317685.cif