Crystallography Open Database

Information card for entry 4331847

Preview

Coordinates	4331847.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H80 O10 Zr2
Calculated formula	C40 H78 O10 Zr2
SMILES	[Zr]12([O](CCC)[Zr]3([O]=C(C=C(O3)C(C)(C)C)C(C)(C)C)(OC(C)C)([O]2CCC)OC(C)C)(OC(=CC(=[O]1)C(C)(C)C)C(C)(C)C)(OC(C)C)OC(C)C
Title of publication	Chemistry of 2,2,6,6,-Tetramethyl-3,5-heptanedione (Hthd) Modification of Zirconium and Hafnium Propoxide Precursors
Authors of publication	Spijksma, Gerald I.; Bouwmeester, Henny J. M.; Blank, Dave H. A.; Fischer, Andreas; Henry, Marc; Kessler, Vadim G.
Journal of publication	Inorganic Chemistry
Year of publication	2006
Journal volume	45
Journal issue	13
Pages of publication	4938 - 4950
a	20.191 ± 0.016 Å
b	9.753 ± 0.008 Å
c	26.796 ± 0.019 Å
α	90°
β	110.21 ± 0.04°
γ	90°
Cell volume	4952 ± 7 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	4
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	0.1462
Residual factor for significantly intense reflections	0.0842
Weighted residual factors for significantly intense reflections	0.2316
Weighted residual factors for all reflections included in the refinement	0.2605
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
179421 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/18.	4331847.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4331847.cif
97935	2014-01-29	cif/ Adding structures of 4331847 via cif-deposit CGI script.	4331847.cif