Crystallography Open Database

Information card for entry 4075739

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Coordinates	4075739.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	3
Formula	C24.68 H31.05 Cl0.32 Si2 Zr
Calculated formula	C24.683 H31.049 Cl0.317 Si2 Zr
SMILES	[Zr]12345678([c]9([Si]([c]%105[cH]6[cH]7[c]5[c]8%10cccc5)(C)C)[cH]1[cH]2[c]13[c]49cccc1)(C[Si](C)(C)C)C.[Zr]12345678([c]9([Si]([c]%105[cH]6[cH]7[c]5[c]8%10cccc5)(C)C)[cH]1[cH]2[c]13[c]49cccc1)(C[Si](C)(C)C)C.[Zr]12345678([c]9([Si]([c]%105[cH]6[cH]7[c]5[c]8%10cccc5)(C)C)[cH]1[cH]2[c]13[c]49cccc1)(C[Si](C)(C)C)Cl
Title of publication	Synthesis, Ion Aggregation, Alkyl Bonding Modes, and Dynamics of 14-Electron Metallocenium Ion Pairs [(SBI)MCH2SiMe3+···X-] (M = Zr, Hf): Inner-Sphere (X = MeB(C6F5)3) versus Outer-Sphere (X = B(C6F5)4) Structures and the Implications for “Continuous” or “Intermittent” Alkene Polymerization Mechanisms
Authors of publication	Song, Fuquan; Lancaster, Simon J.; Cannon, Roderick D.; Schormann, Mark; Humphrey, Simon M.; Zuccaccia, Cristiano; Macchioni, Alceo; Bochmann, Manfred
Journal of publication	Organometallics
Year of publication	2005
Journal volume	24
Journal issue	6
Pages of publication	1315
a	14.403 ± 0.003 Å
b	12.499 ± 0.003 Å
c	13.997 ± 0.003 Å
α	90°
β	110.36 ± 0.03°
γ	90°
Cell volume	2362.4 ± 1 Å³
Cell temperature	140 ± 1 K
Ambient diffraction temperature	140 ± 1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0299
Residual factor for significantly intense reflections	0.0282
Weighted residual factors for significantly intense reflections	0.0754
Weighted residual factors for all reflections included in the refinement	0.0763
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178646 (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 4/07/57.	4075739.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.	4075739.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 {}'	4075739.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075739.cif
50644	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 4075739, 4075740, 4075741 via cif-deposit CGI script.	4075739.cif