Crystallography Open Database

Information card for entry 4107487

Preview

Coordinates	4107487.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H68 N2 O5 Zr
Calculated formula	C46 H68 N2 O5 Zr
SMILES	[Zr]123(N(c4ccccc4N1c1c(O3)c(cc(c1)C(C)(C)C)C(C)(C)C)c1c(O2)c(cc(c1)C(C)(C)C)C(C)(C)C)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1
Title of publication	Catalytic Reactivity of a Zirconium(IV) Redox-Active Ligand Complex with 1,2-Diphenylhydrazine
Authors of publication	Karen J. Blackmore; Neetu Lal; Joseph W. Ziller; Alan F. Heyduk
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	2728 - 2729
a	12.424 ± 0.0013 Å
b	20.853 ± 0.002 Å
c	17.974 ± 0.0019 Å
α	90°
β	94.01 ± 0.002°
γ	90°
Cell volume	4645.3 ± 0.8 Å³
Cell temperature	158 ± 2 K
Ambient diffraction temperature	158 ± 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	0.0877
Residual factor for significantly intense reflections	0.0713
Weighted residual factors for significantly intense reflections	0.2122
Weighted residual factors for all reflections included in the refinement	0.2313
Goodness-of-fit parameter for all reflections included in the refinement	1.095
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
178820 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/74.	4107487.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 {}'	4107487.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107487.cif
55171	2012-05-03	cif/ Adding structures of 4107487 via cif-deposit CGI script.	4107487.cif