Crystallography Open Database

Information card for entry 4314899

Preview

Coordinates	4314899.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H75 Br2 Mn5 N24 O7
Calculated formula	C45 H75 Br2 Mn5 N24 O7
SMILES	c12ccccc1C=[N]1[Mn]345([N](=N#N)[Mn]6([N](=N#N)[Mn]789([N](=N#N)[Mn]([N]3=N#N)([N](=N#N)[Mn]3([N]6=N#N)([N](=Cc6c(cccc6)O3)O9)([O]47)O1)Br)[N](=Cc1c(cccc1)O8)O5)Br)O2.C(C)[N+](CC)(CC)CC.C(C)[N+](CC)(CC)CC.C(C)[N+](CC)(CC)CC
Title of publication	Large Spin-State Changes in Isostructural Cyanate- and Azide-Bridged Mn3IIIMn2II Single-Molecule Magnets
Authors of publication	Patrick L. Feng; Casey J. Stephenson; Asma Ajmad; Gavin Ogawa; Enrique del Barco; David N. Hendrickson
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	1304 - 1306
a	13.481 ± 0.005 Å
b	13.481 ± 0.005 Å
c	60.88 ± 0.02 Å
α	90°
β	90°
γ	120°
Cell volume	9582 ± 6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	161
Hermann-Mauguin space group symbol	R 3 c :H
Hall space group symbol	R 3 -2"c
Residual factor for all reflections	0.0322
Residual factor for significantly intense reflections	0.0277
Weighted residual factors for significantly intense reflections	0.0678
Weighted residual factors for all reflections included in the refinement	0.0693
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
204147 (current)	2017-12-11	cif/ Correcting the '_space_group.centring_type' data item enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5887.	4314899.cif
179228	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 4/31/48.	4314899.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4314899.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4314899.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' ) &	4314899.cif
8042	2011-02-03	../uploads/cif-deposit/cod/cif Adding structures of 4314899 via cif-deposit CGI script.	4314899.cif