Crystallography Open Database

Information card for entry 4077798

Preview

Coordinates	4077798.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[η^2^-bis(trimethylsilyl)ethyne]-bis[η^5^(1-trimethylsilyl-2,3,4,5- tetramethyl-cyclopentadienyl)]-titanium(II)
Formula	C32 H60 Si4 Ti
Calculated formula	C32 H60 Si4 Ti
SMILES	[Ti]123456789([c]%10([c]1([c]2([c]3([c]4%10C)C)C)C)[Si](C)(C)C)(C(=C5[Si](C)(C)C)[Si](C)(C)C)[c]1([c]6([c]7([c]8([c]91C)C)C)C)[Si](C)(C)C
Title of publication	Bis[η5-tetramethyl(trimethylsilyl)cyclopentadienyl]titanium(II) and Its π-Complexes with Bis(trimethylsilyl)acetylene and Ethylene
Authors of publication	Horáček, Michal; Kupfer, Volkmar; Thewalt, Ulf; Štěpnička, Petr; Polášek, Miroslav; Mach, Karel
Journal of publication	Organometallics
Year of publication	1999
Journal volume	18
Journal issue	18
Pages of publication	3572
a	18.807 ± 0.002 Å
b	18.927 ± 0.002 Å
c	21.214 ± 0.002 Å
α	90°
β	97.18 ± 0.016°
γ	90°
Cell volume	7492.1 ± 1.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.1143
Residual factor for significantly intense reflections	0.0472
Weighted residual factors for significantly intense reflections	0.0924
Weighted residual factors for all reflections included in the refinement	0.1063
Goodness-of-fit parameter for all reflections included in the refinement	0.73
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
178666 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/77.	4077798.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4077798.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 {}'	4077798.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4077798.cif
57221	2012-05-17	cif/ Adding structures of 4077798, 4077799, 4077800 via cif-deposit CGI script.	4077798.cif