Crystallography Open Database

Information card for entry 4318197

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Coordinates	4318197.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	CoTMPP C60 Toluene
Chemical name	C60 fullerene cobalt tetrakis(4-methoxy-phenyl)porphyrinate toluene solvate
Formula	C94.5 H26 Co0.5 N2 O2
Calculated formula	C94.5 H26 Co0.5 N2 O2
Title of publication	Synthesis and Structure of Multicomponent Crystals of Fullerenes and Metal Tetraarylporphyrins
Authors of publication	Dmitri V. Konarev; Andrey Yu. Kovalevsky; Xue Li; Ivan S. Neretin; Alexey L. Litvinov; Natal'ya V. Drichko; Yury L. Slovokhotov; Philip Coppens; Rimma N. Lyubovskaya
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	3638 - 3646
a	13.984 ± 0.0013 Å
b	21.388 ± 0.002 Å
c	18.1781 ± 0.0017 Å
α	90°
β	96.586 ± 0.002°
γ	90°
Cell volume	5401 ± 0.9 Å³
Cell temperature	90 ± 0.1 K
Ambient diffraction temperature	90 ± 0.1 K
Number of distinct elements	5
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	0.1063
Residual factor for significantly intense reflections	0.0769
Weighted residual factors for significantly intense reflections	0.2072
Weighted residual factors for all reflections included in the refinement	0.2346
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4318197.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4318197.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4318197.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' ) &	4318197.cif
14496	2011-03-11	../uploads/cif-deposit/cod/cif Adding structures of 4318197 via cif-deposit CGI script.	4318197.cif