Crystallography Open Database

Information card for entry 4306835

Preview

Coordinates	4306835.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H54 Br4 Fe Mn2 N11 O7
Calculated formula	C50 H46 Br4 Fe Mn2 N11 O7
SMILES	Brc1ccc2O[Mn]34(Oc5c(C=[N]4C(C([N]3=Cc2c1)(C)C)(C)C)cc(Br)cc5)([OH2])[N]#C[Fe]([n]1cn(cc1)C)(C#[N][Mn]123(Oc4ccc(Br)cc4C=[N]3C(C)(C)C([N]2=Cc2cc(Br)ccc2O1)(C)C)[OH2])(C#N)(C#N)C#N.OC
Title of publication	Cyanide-Bridged Mn(III)-Fe(III) Bimetallic Complexes Based on the Pentacyano(1-methylimidazole)ferrate(III) Building Block: Structure and Magnetic Characterizations
Authors of publication	Wei-Wei Ni; Zhong-Hai Ni; Ai-Li Cui; Xin Liang; Hui-Zhong Kou
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Pages of publication	22 - 33
a	14.966 ± 0.007 Å
b	14.423 ± 0.007 Å
c	25.709 ± 0.01 Å
α	90°
β	92.97 ± 0.02°
γ	90°
Cell volume	5542 ± 4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1114
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.1165
Weighted residual factors for all reflections included in the refinement	0.1344
Goodness-of-fit parameter for all reflections included in the refinement	0.921
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Duplicate of	4306833
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179106 (current)	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 4/30/68.	4306835.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4306835.cif
112050	2014-04-29	cod/ (saulius@koala.ibt.lt) Marking 392 files as duplicates of the COD entries (with smaller COD IDs) that had identical title, cell constants and coordinates: mysql -u cod_reader cod -e ' select d1.file, d2.file from data as d1 join data as d2 on ( d1.title = d2.title or d1.title = substr(d2.title,1,length(d2.title)-1) or d2.title = substr(d1.title,1,length(d1.title)-1)) and d1.file < d2.file and d1.a = d2.a and d1.b = d2.b and d1.c = d2.c and d1.vol = d2.vol and (d1.calcformula = d2.calcformula or d1.calcformula is null or d2.calcformula is null) and d1.duplicateof is null and d2.duplicateof is null and d1.optimal is null and d2.optimal is null order by d1.file, d2.file' -NB \ \| xargs -i bash -c ' F1=$(echo {} \| awk "{print \$1}" \| codid2file); F2=$(echo {} \| awk "{print \$2}"\| codid2file); true echo === {} ===; if diff -q <(cif2ref $F1) <(cif2ref $F2) >& /dev/null; then CODID=$(echo {} \| awk "{print \$1}"); echo $CODID is the main entry for $F2; echo "_cod_duplicate_entry $CODID" >> $F2; fi' The localhost `cod` database's table `data` was loaded with the last night's COD `data` dump.	4306835.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4306835.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4306835.cif
1194	2010-06-06	cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory.	4306835.cif