Crystallography Open Database

Information card for entry 7012850

Preview

Coordinates	7012850.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H19 Cl2 O5 P Si2 W
Calculated formula	C12 H19 Cl2 O5 P Si2 W
SMILES	[W]([P](C([Si](C)(C)C)[Si](C)(C)C)(Cl)Cl)(C#[O])(C#[O])(C#[O])(C#[O])C#[O]
Title of publication	An unconventional route to [(Me3Si)2HCPCl2W(CO)5] and its conversion to the structurally characterized P-chalcogenides (Me3Si)2HCP(X)Cl2 [X = S, Se]
Authors of publication	Khan, Arif Ali; Wismach, Cathleen; Jones, Peter G.; Streubel, Rainer
Journal of publication	Dalton Transactions
Year of publication	2003
Journal issue	12
Pages of publication	2483
a	14.8271 ± 0.0008 Å
b	9.6096 ± 0.0006 Å
c	14.8458 ± 0.0008 Å
α	90°
β	100.063 ± 0.003°
γ	90°
Cell volume	2082.7 ± 0.2 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0321
Residual factor for significantly intense reflections	0.0314
Weighted residual factors for significantly intense reflections	0.0823
Weighted residual factors for all reflections included in the refinement	0.0828
Goodness-of-fit parameter for all reflections included in the refinement	1.109
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
179832 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/28.	7012850.cif
129439	2015-01-07	cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ \| codid2file \ \| xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'\|\\?\|none)/_exptl_crystal_density_method ./i"	7012850.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7012850.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7012850.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' ) &	7012850.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7012850.cif