Crystallography Open Database

Information card for entry 1512937

Preview

Coordinates	1512937.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C80 H120 N2 O20 Zr4
Calculated formula	C80 H120 N2 O20 Zr4
SMILES	[Zr]123([O]4[Zr]([O]5[Zr]67([O]([Zr]45(OCC(C)(C)C)(Oc4c(C(=[O]7)c5c(O6)cc(OC)cc5)ccc(OC)c4)[n]4ccccc4)CC(C)(C)C)(OCC(C)(C)C)OCC(C)(C)C)([O]3CC(C)(C)C)(OCC(C)(C)C)(Oc3c(C(=[O]2)c2c(O1)cc(OC)cc2)ccc(OC)c3)[n]1ccccc1)(OCC(C)(C)C)OCC(C)(C)C
Title of publication	Structural characterization of the coordination behavior of 4,4'-di-methoxy,2,2'-di-ol-benzophenone modified metal alkoxides
Authors of publication	Timothy J. Boyle; Leigh Anna M. Ottley
Journal of publication	Inorganica Chimica Acta
Year of publication	2010
Journal volume	364
Journal issue	1
Pages of publication	69 - 80
a	13.541 ± 0.0017 Å
b	13.6135 ± 0.0017 Å
c	14.9847 ± 0.0019 Å
α	81.523 ± 0.002°
β	73.924 ± 0.002°
γ	70.568 ± 0.002°
Cell volume	2498.4 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0437
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.1155
Weighted residual factors for all reflections included in the refinement	0.1187
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1512937.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 {}'	1512937.cif
91076	2013-12-06	cif/1/51/29/ (saulius@koala.ibt.lt) Updating titles (replacing the "′" XML entity with a single quote "'") in the 1512933--1512945 COD entries.	1512937.cif
91069	2013-12-06	cif/ Adding structures of 1512933, 1512934, 1512935, 1512936, 1512937, 1512938, 1512939, 1512940, 1512941, 1512942, 1512943, 1512944, 1512945 via cif-deposit CGI script.	1512937.cif