Crystallography Open Database

Information card for entry 7009332

Preview

Coordinates	7009332.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H23 Cl2 Nb Si2
Calculated formula	C14 H23 Cl2 Nb Si2
SMILES	[cH]12[cH]3[NbH]4567892([cH]1[cH]6[cH]37)([cH]1[cH]8[cH]9[cH]5[cH]41)([Si](C)(C)Cl)[Si](C)(C)Cl
Title of publication	Combined single crystal neutron diffraction and solution NMR relaxation studies of mono- and bis(silyl) substituted niobocene hydrides with nonclassical interligand interactions
Authors of publication	Bakhmutov, Vladimir I.; Howard, Judith A. K.; Keen, David A.; Kuzmina, Lyudmila G.; Leech, Michael A.; Nikonov, Georgii I.; Vorontsov, Eugenii V.; Wilson, Chick C.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2000
Journal issue	10
Pages of publication	1631
a	16.584 ± 0.003 Å
b	13.214 ± 0.003 Å
c	8.419 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1844.9 ± 0.7 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for significantly intense reflections	0.062
Weighted residual factors for significantly intense reflections	0.098
Goodness-of-fit parameter for significantly intense reflections	1.185
Diffraction radiation probe	neutron
Diffraction radiation type	neutron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
211332 (current)	2018-10-05	cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter.	7009332.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7009332.cif
129439	2015-01-07	cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ \| codid2file \ \| xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'\|\\?\|none)/_exptl_crystal_density_method ./i"	7009332.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7009332.cif
106285	2014-03-15	cod/ (saulius@kolibris) Adding the '_diffrn_radiation_probe neutron' data item to those COD CIFs that declared neuron radiation in their _diffrn_radiation_type data field, and did not have a _diffrn_radiation_probe item yet: codsql 'select file from data where radiation is null and radType like "%neutron%"' -NB \ \| codid2file \ \| xargs -i sh -c 'test -f {} && ( set -x; echo _diffrn_radiation_probe neutron >> {} )' Two files that had no newlines at the end were fixed manually.	7009332.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7009332.cif
11752	2011-02-18	cif/7/ Redepositing RSC CIFs that were formally processed with an old version of cif_fix_values script.	7009332.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.	7009332.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7009332.cif