Crystallography Open Database

Information card for entry 4313986

Preview

Coordinates	4313986.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[W{(2-C5NH4)C(Me)(CH2NSiMe3)2}(NPh)Ph2]
Formula	C33 H44 N4 Si2 W
Calculated formula	C33 H44 N4 Si2 W
SMILES	[W]12(=Nc3ccccc3)(N([Si](C)(C)C)CC(c3[n]2cccc3)(C)CN1[Si](C)(C)C)(c1ccccc1)c1ccccc1
Title of publication	Group 6 Imido Complexes Supported by Diamido-Donor Ligands
Authors of publication	Benjamin D. Ward; Stuart R. Dubberley; Lutz H. Gade; Philip Mountford
Journal of publication	Inorganic Chemistry
Year of publication	2003
Journal volume	42
Pages of publication	4961 - 4969
a	9.6367 ± 0.0005 Å
b	17.1252 ± 0.0011 Å
c	10.4777 ± 0.0005 Å
α	90°
β	108.144 ± 0.0028°
γ	90°
Cell volume	1643.17 ± 0.16 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for significantly intense reflections	0.0642
Weighted residual factors for all reflections included in the refinement	0.0683
Goodness-of-fit parameter for all reflections included in the refinement	0.9146
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
211332 (current)	2018-10-05	cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter.	4313986.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4313986.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4313986.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4313986.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4313986.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' ) &	4313986.cif
7058	2011-01-13	../uploads/cif-deposit/cod/cif Adding structures of 4313986 via cif-deposit CGI script.	4313986.cif