Crystallography Open Database

Information card for entry 7008277

Preview

Coordinates	7008277.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(Zr2(mu-NC6F5)2Cl6(THF)2)(Li(thf)3)2
Chemical name	[Zr2(mu-NC6F5)2Cl6(THF)2][Li(thf)3]2
Formula	C44 H64 Cl6 F10 Li2 N2 O8 Zr2
Calculated formula	C44 H64 Cl6 F10 Li2 N2 O8 Zr2
SMILES	Cl[Zr]1(N(c2c(c(c(c(c2F)F)F)F)F)[Zr](N1c1c(c(c(c(c1F)F)F)F)F)([O]1CCCC1)(Cl)(Cl)[Cl][Li]([O]1CCCC1)([O]1CCCC1)[O]1CCCC1)([O]1CCCC1)(Cl)[Cl][Li]([O]1CCCC1)([O]1CCCC1)[O]1CCCC1
Title of publication	New and versatile routes to zirconium imido dichloride compounds.
Authors of publication	Dubberley, Stuart R.; Evans, Simon; Boyd, Catherine L.; Mountford, Philip
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2005
Journal issue	8
Pages of publication	1448 - 1458
a	10.3615 ± 0.0002 Å
b	11.762 ± 0.0002 Å
c	11.9942 ± 0.0002 Å
α	93.973 ± 0.001°
β	97.234 ± 0.001°
γ	106.173 ± 0.0008°
Cell volume	1384.36 ± 0.04 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0435
Residual factor for significantly intense reflections	0.035
Weighted residual factors for all reflections	0.0319
Weighted residual factors for significantly intense reflections	0.0278
Weighted residual factors for all reflections included in the refinement	0.0278
Goodness-of-fit parameter for all reflections included in the refinement	1.1258
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
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.	7008277.cif
209444	2018-08-07	cif/ Updating _atom_type_symbol data item values to establish relationships between rows in different loops in entries 4113218, 7008277.	7008277.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.	7008277.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"	7008277.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7008277.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7008277.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.	7008277.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7008277.cif