Crystallography Open Database

Information card for entry 4318204

Preview

Coordinates	4318204.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H42 Mn2 N4 O10
Calculated formula	C54 H42 Mn2 N4 O10
SMILES	C1(C=C2c3c4c(cc(c3)C)C(=O)O[Mn]3(O4)([n]4ccccc4)([n]4ccccc4)[O]=C(C=C(c4c5c(cc(c4)C)C(=O)O[Mn]([n]4ccccc4)([n]4ccccc4)([O]=1)(O2)O5)O3)c1ccccc1)c1ccccc1
Title of publication	A Solvent-Controlled Switch of Manganese Complex Assemblies with a β-Diketonate-Based Ligand
Authors of publication	Guillem Aromí; Patrick Gamez; Olivier Roubeau; Paula Carrero Berzal; Huub Kooijman; Anthony L. Spek; Willem L. Driessen; Jan Reedijk
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	3673 - 3683
a	9.4178 ± 0.001 Å
b	10.7732 ± 0.0012 Å
c	15.0188 ± 0.0015 Å
α	94.584 ± 0.01°
β	108.001 ± 0.01°
γ	100.489 ± 0.01°
Cell volume	1409.8 ± 0.3 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0556
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.1095
Weighted residual factors for all reflections included in the refinement	0.1146
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKa
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179262 (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 4/31/82.	4318204.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4318204.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4318204.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' ) &	4318204.cif
14503	2011-03-11	../uploads/cif-deposit/cod/cif Adding structures of 4318204 via cif-deposit CGI script.	4318204.cif