Crystallography Open Database

Information card for entry 4316118

Preview

Coordinates	4316118.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H36 B Cl2 F24 Mo N3 O2 S3
Calculated formula	C54 H36 B Cl2 F24 Mo N3 O2 S3
Title of publication	1,3,5-Tris(thiocyanatomethyl)mesitylene as a Ligand. Pseudooctahedral Molybdenum, Manganese, and Rhenium Carbonyl Complexes and Copper and Silver Dimers. Copper-Catalyzed Carbene- and Nitrene-Transfer Reactions
Authors of publication	Héctor Martínez-García; Dolores Morales; Julio Pérez; Marcos Puerto; Daniel Miguel
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	6974 - 6985
a	10.496 ± 0.011 Å
b	17.091 ± 0.018 Å
c	18.91 ± 0.02 Å
α	72.58 ± 0.02°
β	74.47 ± 0.019°
γ	72.62 ± 0.02°
Cell volume	3029 ± 6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	9
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0815
Residual factor for significantly intense reflections	0.0687
Weighted residual factors for significantly intense reflections	0.1744
Weighted residual factors for all reflections included in the refinement	0.1888
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
179241 (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 4/31/61.	4316118.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4316118.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4316118.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' ) &	4316118.cif
9308	2011-02-09	../uploads/cif-deposit/cod/cif Adding structures of 4316118 via cif-deposit CGI script.	4316118.cif