Crystallography Open Database

Information card for entry 4308420

Preview

Coordinates	4308420.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H32 Cl Mn N2 O8
Calculated formula	C40 H32 Cl Mn N2 O8
SMILES	Cl(=O)(=O)(=O)[O-].[Mn]12(OC(=CC(=[O]1)c1ccccc1)c1ccccc1)([O]=C(c1ccccc1)C=C(O2)c1ccccc1)([n]1ccccc1)[n]1ccccc1
Title of publication	Synthesis, Crystal Structure, and High-Precision High-Frequency and -Field Electron Paramagnetic Resonance Investigation of a Manganese(III) Complex: [Mn(dbm)2(py)2](ClO4)
Authors of publication	Aromí, Guillem; Telser, Joshua; Ozarowski, Andrew; Brunel, Louis-Claude; Stoeckli-Evans, Helen-Margaret; Krzystek, J.
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Journal issue	2
Pages of publication	187 - 196
a	8.2851 ± 0.0004 Å
b	24.0826 ± 0.0009 Å
c	17.9576 ± 0.0009 Å
α	90°
β	100.144 ± 0.004°
γ	90°
Cell volume	3527 ± 0.3 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
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	0.0449
Residual factor for significantly intense reflections	0.0367
Weighted residual factors for significantly intense reflections	0.0935
Weighted residual factors for all reflections included in the refinement	0.0972
Goodness-of-fit parameter for all reflections included in the refinement	1.141
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
288183 (current)	2023-12-08	cod/ Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data names replacement file from cod-tools revision 9827. This change affected only the misspelt variants of the '_atom_site_symmetry_multiplicity' data name.	4308420.cif
210143	2018-08-26	cif/4/30/ Updating bibliography in entries 4301028, 4308420. Marking entry 4301028 as a duplicate of entry 4308420.	4308420.cif
179122	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/84.	4308420.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4308420.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4308420.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4308420.cif
32063	2012-01-26	cif/4 Correction of volume and publication year for files coming from a couple of issues of Inorg. Chem. The mistake was made when fetching bibliography for these entries and detected just now. I have checked that all other Inorg. Chem. files are correct.	4308420.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4308420.cif