Crystallography Open Database

Information card for entry 4314767

Preview

Coordinates	4314767.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H36 Cl6 Mn3 N8
Calculated formula	C28 H36 Cl6 Mn3 N8
SMILES	[Mn]123([Cl][Mn](Cl)(Cl)Cl)([Cl][Mn]456(Cl)[n]7ccccc7C[NH]5CC[NH]6Cc5[n]4cccc5)[n]4ccccc4C[NH]1CC[NH]2Cc1[n]3cccc1
Title of publication	Synthesis and Characterization of an Asymmetric, Linear, Trinuclear Manganese(II) Complex
Authors of publication	Cristina M. Coates; Stephanie R. Fiedler; T. Laura McCullough; Thomas E. Albrecht-Schmitt; Matthew P. Shores; Christian R. Goldsmith
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	1481 - 1486
a	20.56 ± 0.002 Å
b	7.5778 ± 0.0009 Å
c	23.833 ± 0.003 Å
α	90°
β	101.031 ± 0.002°
γ	90°
Cell volume	3644.6 ± 0.7 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	5
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	0.0673
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.0819
Weighted residual factors for all reflections included in the refinement	0.0966
Goodness-of-fit parameter for all reflections included in the refinement	0.951
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
179227 (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 4/31/47.	4314767.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4314767.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4314767.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' ) &	4314767.cif
7910	2011-02-03	../uploads/cif-deposit/cod/cif Adding structures of 4314767 via cif-deposit CGI script.	4314767.cif