Crystallography Open Database

Information card for entry 7027515

Preview

Coordinates	7027515.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59 H68 B N Si Zr2
Calculated formula	C59 H68 B N Si Zr2
SMILES	[Zr]123456789%10([C](C[Si](C)(C)C)#[C]%10[Zr]%11%12%13%14%15%16%17%18%19(C1=[N]%11C(C)(C)CC(C)(C)C)([cH]1[cH]%12[cH]%15[cH]%14[cH]%131)[cH]1[cH]%17[cH]%18[cH]%19[cH]%161)([cH]1[cH]2[cH]3[cH]4[cH]51)[cH]1[cH]9[cH]8[cH]7[cH]61.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Unexpected alkyl-substituent exchange during the formation of a cationic bis(zirconocene) complex that contains a planar four-co-ordinate carbon atom
Authors of publication	Pflug, Jörg; Fröhlich, Roland; Erker, Gerhard
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1999
Journal issue	15
Pages of publication	2551
a	18.999 ± 0.001 Å
b	27.303 ± 0.001 Å
c	9.902 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	5136.5 ± 0.6 Å³
Cell temperature	198 ± 2 K
Ambient diffraction temperature	198 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.058
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for significantly intense reflections	0.0806
Weighted residual factors for all reflections included in the refinement	0.0873
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
179981 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/75.	7027515.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.	7027515.cif
95434	2014-01-28	cif/ Adding structures of 7027515, 7027516 via cif-deposit CGI script.	7027515.cif