Crystallography Open Database

Information card for entry 4316120

Preview

Coordinates	4316120.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H15 I3 Mo N2 O3 S2
Calculated formula	C17 H15 I3 Mo N2 O3 S2
SMILES	[Mo]1(I)(I)([N]#CSCc2c(c(CI)c(c(CSC#[N]1)c2C)C)C)(C#[O])(C#[O])C#[O]
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	17.6096 ± 0.0004 Å
b	9.7609 ± 0.0002 Å
c	27.6001 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	4744.06 ± 0.17 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0648
Residual factor for significantly intense reflections	0.0609
Weighted residual factors for significantly intense reflections	0.1651
Weighted residual factors for all reflections included in the refinement	0.1699
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	4316120.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4316120.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4316120.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' ) &	4316120.cif
9310	2011-02-09	../uploads/cif-deposit/cod/cif Adding structures of 4316120 via cif-deposit CGI script.	4316120.cif