Crystallography Open Database

Information card for entry 4310605

Preview

Coordinates	4310605.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C96 H144 Cl8 N32 O36 Zr6
Calculated formula	C96 H144 Cl8 N32 O36 Zr6
SMILES	[OH]12[Zr]3456(O)([O]=C(C(n7nc(cc7C)C)n7nc(cc7C)C)O[Zr]789%10%111[OH]1[Zr]%12%132(O)([O]=C(C(n2c(cc(C)n2)C)n2c(cc(n2)C)C)O9)([OH]2[Zr]9%141([OH]7[Zr]17([OH]38)(O)([O]=C(C(n3c(cc(C)n3)C)n3c(cc(n3)C)C)O%10)([OH]4[Zr]2([OH]91)([OH]5%12)([O]=C(C(n1c(cc(C)n1)C)n1c(cc(n1)C)C)O7)(OC(C(n1c(cc(C)n1)C)n1c(cc(n1)C)C)=[O]%13)([O]=C(C(n1nc(cc1C)C)n1nc(cc1C)C)O6)OC(C(n1nc(cc1C)C)n1nc(cc1C)C)=[O]%14)O)(O)(OC(C(n1nc(cc1C)C)n1nc(cc1C)C)=[O]%11)O)O)O.[Cl-].[Cl-].O.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].O.O.O
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	21.947 ± 0.001 Å
b	28.636 ± 0.001 Å
c	56.476 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	35494 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	70
Hermann-Mauguin space group symbol	F d d d :2
Hall space group symbol	-F 2uv 2vw
Residual factor for all reflections	0.2109
Residual factor for significantly intense reflections	0.1242
Weighted residual factors for significantly intense reflections	0.3693
Weighted residual factors for all reflections included in the refinement	0.412
Goodness-of-fit parameter for all reflections included in the refinement	1.398
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.	4310605.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4310605.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4310605.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' ) &	4310605.cif
2093	2010-11-08	../uploads/cif-deposit/cod/cif Adding structures of 4310605 via cif-deposit CGI script.	4310605.cif