Crystallography Open Database

Information card for entry 8101560

Preview

Coordinates	8101560.cif

Structure parameters

Formula	C12 H14 Cl2 O3 Sn W
Calculated formula	C12 H14 Cl2 O3 Sn W
SMILES	[W]1234([Sn](Cl)(Cl)C(C)(C)C)(C#[O])(C#[O])(C#[O])[cH]5[cH]4[cH]3[cH]2[cH]15
Title of publication	Crystal structure of tert-butyl-1κC-2-(η^5^-cyclopentadienyl) dichloro-1κ^2^Cl-tricarbonyl-2κ^3^C-tintungsten (S‒W), tert-Bu[Cp(CO)~3~W]SnCl~2~
Authors of publication	Jurkschat, Klaus; Kaltenbrunner, Ulrich; Schürmann, Markus
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	1999
Journal volume	214
Journal issue	4
Pages of publication	473 - 474
a	7.59 ± 0.001 Å
b	9.083 ± 0.001 Å
c	12.786 ± 0.001 Å
α	75.448 ± 0.001°
β	80.461 ± 0.001°
γ	80.326 ± 0.001°
Cell volume	834 ± 0.2 Å³
Cell temperature	291 ± 1 K
Ambient diffraction temperature	170 ± 1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.0988
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
130149 (current)	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	8101560.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 {}'	8101560.cif
102695	2014-02-22	cif/8/10/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page.	8101560.cif
100412	2014-02-06	cif/8/10/ (antanas@lokys.ibt.lt) Adding volume number.	8101560.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8101560.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' ) &	8101560.cif
5310	2011-01-02	cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case.	8101560.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	8101560.cif
32	2008-01-27	Correcting trivial syntax errors in 10 more entries.	8101560.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	8101560.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	8101560.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	8101560.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	8101560.cif