Crystallography Open Database

Information card for entry 4316721

Preview

Coordinates	4316721.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	complex10 (Sinay)
Formula	C43 H20 Cl F12 N9 Zr
Calculated formula	C43 H20 Cl F12 N9 Zr
SMILES	[Zr]123(Cl)(n4c(nc5c4c(F)c(F)c(F)c5F)c4[n]1cccc4)(n1c(nc4c1c(F)c(F)c(F)c4F)c1[n]2cccc1)n1c(nc2c(F)c(F)c(F)c(F)c12)c1[n]3cccc1.c1(ccccc1)C
Title of publication	Chemoselectivity Diversity in the Reaction of LiNC6F5SiMe3 with Nitriles and the Synthesis, Structure, and Reactivity of Zirconium Mono- and Tris[2-(2-pyridyl)tetrafluorobenzimidazolate] Complexes
Authors of publication	Sinai Aharonovich; Mark Botoshansky; Robert M. Waymouth; Moris S. Eisen
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	9217 - 9229
a	12.048 ± 0.002 Å
b	23.408 ± 0.005 Å
c	15.806 ± 0.003 Å
α	90°
β	116.72 ± 0.03°
γ	90°
Cell volume	3981.6 ± 1.7 Å³
Cell temperature	240 ± 1 K
Ambient diffraction temperature	240 ± 1 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	0.11
Residual factor for significantly intense reflections	0.0571
Weighted residual factors for significantly intense reflections	0.1445
Weighted residual factors for all reflections included in the refinement	0.1683
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
179247 (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 4/31/67.	4316721.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4316721.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4316721.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4316721.cif
10227	2011-02-11	../uploads/cif-deposit/cod/cif Adding structures of 4316721 via cif-deposit CGI script.	4316721.cif