Crystallography Open Database

Information card for entry 7010564

Preview

Coordinates	7010564.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H40 Cl2 I Mo P
Calculated formula	C23 H40 Cl2 I Mo P
SMILES	[Mo]12345678(C)([P](C)(C)C)([c]9([cH]1[cH]2[cH]3[cH]49)C(C)(C)C)[c]1([cH]8[cH]7[cH]6[cH]51)C(C)(C)C.[I-].C(Cl)Cl
Title of publication	The syntheses, structures and reactivity of bis(tert-butylcyclopentadienyl)molybdenum derivatives: nitrogen alkylation of an η2-acetonitrile ligand and influence of the chalcogen on the barrier to inversion of chalcogenoether adducts
Authors of publication	Shin, Jun Ho; Savage, William; Murphy, Vincent J.; Bonanno, Jeffrey B.; Churchill, David G.; Parkin, Gerard
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2001
Journal issue	11
Pages of publication	1732
a	8.4901 ± 0.0007 Å
b	16.0746 ± 0.001 Å
c	20.617 ± 0.002 Å
α	90°
β	101.198 ± 0.007°
γ	90°
Cell volume	2760.1 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1304
Residual factor for significantly intense reflections	0.0539
Weighted residual factors for all reflections	0.1189
Weighted residual factors for significantly intense reflections	0.0929
Goodness-of-fit parameter for all reflections	1.017
Goodness-of-fit parameter for significantly intense reflections	1.131
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
179809 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/05.	7010564.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.	7010564.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7010564.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7010564.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7010564.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7010564.cif