Crystallography Open Database

Information card for entry 1512901

Preview

Coordinates	1512901.cif

Structure parameters

Common name	(2) [Zr(cat)2(py)]4
Formula	C68 H52 N4 O17 Zr4
Calculated formula	C68 H52 N4 O17 Zr4
SMILES	[Zr]123456([O]([Zr]789%10%11([O]%12[Zr]%13%14(Oc%15ccccc%12%15)([O]4c4ccccc4O%13)([O]4[Zr]%12([O]3c3c(O2)cccc3)([O]5c2c(O%12)cccc2)(Oc2ccccc42)([O]9c2ccccc2O%10)([O]6%11%14)[n]2ccccc2)([O]7c2ccccc2O8)[n]2ccccc2)[n]2ccccc2)c2ccccc2O1)[n]1ccccc1
Title of publication	Catechol derivatives of Group 4 and 5 compounds
Authors of publication	Timothy J. Boyle; Louis J. Tribby; Todd M. Alam; Scott D. Bunge; Gregory P. Holland
Journal of publication	Personal Communication to COD
Year of publication	2013
a	23.432 ± 0.005 Å
b	15.464 ± 0.004 Å
c	28.175 ± 0.007 Å
α	90°
β	98.929 ± 0.004°
γ	90°
Cell volume	10086 ± 4 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 2 K
Number of distinct elements	5
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	0.1883
Residual factor for significantly intense reflections	0.1186
Weighted residual factors for significantly intense reflections	0.3028
Weighted residual factors for all reflections included in the refinement	0.3372
Goodness-of-fit parameter for all reflections included in the refinement	0.967
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.	1512901.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 {}'	1512901.cif
91082	2013-12-06	cif/1/51/29/ (saulius@koala.ibt.lt) Ressigning 1512912.cif and 1512901.cif as "Personal Communications" since the could not be assigned to published structures.	1512901.cif
91064	2013-12-06	cif/ Adding structures of 1512900, 1512901, 1512902, 1512903, 1512904 via cif-deposit CGI script.	1512901.cif