Crystallography Open Database

Information card for entry 4310607

Preview

Coordinates	4310607.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H96 Cl4 Hf2 N8 O14
Calculated formula	C56 H96 Cl4 Hf2 N8 O14
SMILES	C12C(=O)O[Hf]3([n]4c(cc(n14)C)C)([n]1n2c(cc1C)C)([OH][Hf]12([n]4c(cc(C)n4C(C(=O)O2)n2c(cc([n]12)C)C)C)([OH]3)(Cl)Cl)(Cl)Cl.C1CCCO1.C1CCCO1.C1OCCC1.C1CCCO1.C1CCCO1.C1CCCO1.C1CCCO1.C1CCCO1
Title of publication	New Complexes of Zirconium(IV) and Hafnium(IV) with Heteroscorpionate Ligands and the Hydrolysis of Such Complexes To Give a Zirconium Cluster#
Authors of publication	A. Otero; J. Fernández-Baeza; A. Antiñolo; J. Tejeda; A. Lara-Sánchez; L. Sánchez-Barba; M. Fernández-López; I. López-Solera
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	1350 - 1358
a	11.986 ± 0.001 Å
b	12.478 ± 0.001 Å
c	12.97 ± 0.001 Å
α	104.24 ± 0.1°
β	104.05 ± 0.1°
γ	107.16 ± 0.1°
Cell volume	1689 ± 2 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0468
Residual factor for significantly intense reflections	0.0325
Weighted residual factors for significantly intense reflections	0.0785
Weighted residual factors for all reflections included in the refinement	0.0895
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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
179145 (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 4/31/06.	4310607.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4310607.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4310607.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' ) &	4310607.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.	4310607.cif
2095	2010-11-08	../uploads/cif-deposit/cod/cif Adding structures of 4310607 via cif-deposit CGI script.	4310607.cif