Crystallography Open Database

Information card for entry 4319646

4319645 << 4319646 >> 4319647

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Coordinates	4319646.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	compound 2
Formula	C21 H29 Cl N2 Si Zr
Calculated formula	C21 H29 Cl N2 Si Zr
SMILES	[Zr]123456789(Cl)(N/[N]1=C\[Si](C)(C)C)([cH]1[cH]9[cH]4[cH]3[cH]21)[cH]1[cH]8[cH]7[cH]6[cH]51.c1(ccccc1)C
Title of publication	Synthesis of the Titanium Compound [(MeC5H4)TiCl(μ-NSiMe3)]2 with Migration of a SiMe3 Group and Preparation of Cp2ZrCl(η2-NHNCHSiMe3}
Authors of publication	Guangcai Bai; Herbert W. Roesky; Haijun Hao; Mathias Noltemeyer; Hans-Georg Schmidt
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	2424 - 2426
a	13.053 ± 0.0013 Å
b	17.627 ± 0.003 Å
c	10.477 ± 0.002 Å
α	90°
β	109.425 ± 0.012°
γ	90°
Cell volume	2273.4 ± 0.6 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 2 K
Number of distinct elements	6
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	0.0334
Residual factor for significantly intense reflections	0.0305
Weighted residual factors for all reflections	0.082
Weighted residual factors for significantly intense reflections	0.0772
Goodness-of-fit parameter for all reflections	1.052
Goodness-of-fit parameter for significantly intense reflections	1.046
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
179276 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/96.	4319646.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.	4319646.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4319646.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4319646.cif
16446	2011-03-24	../uploads/cif-deposit/cod/cif Adding structures of 4319646 via cif-deposit CGI script.	4319646.cif