Crystallography Open Database

Information card for entry 1515687

Preview

Coordinates	1515687.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H88 Cl2 N8 O5 Zr2
Calculated formula	C64 H88 Cl2 N8 O5 Zr2
SMILES	[Zr]123(Cl)(N(c4c(N1C(C)C)cc(OC)cc4)c1c(N2C(C)C)cc(OC)cc1)N([Zr]12(Cl)(N(c4c(N1C(C)C)cc(OC)cc4)c1c(N2C(C)C)cc(OC)cc1)N3c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C.O(CC)CC
Title of publication	Catalytic nitrene transfer by a zirconium(iv) redox-active ligand complex
Authors of publication	Nguyen, Andy I.; Zarkesh, Ryan A.; Lacy, David C.; Thorson, Megan K.; Heyduk, Alan F.
Journal of publication	Chemical Science
Year of publication	2011
Journal volume	2
Journal issue	1
Pages of publication	166
a	14.7192 ± 0.0007 Å
b	20.6103 ± 0.0009 Å
c	21.1775 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	6424.6 ± 0.5 Å³
Cell temperature	88 ± 2 K
Ambient diffraction temperature	88 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0518
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.0829
Weighted residual factors for all reflections included in the refinement	0.0892
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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.	1515687.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 {}'	1515687.cif
111904	2014-04-28	cif/ Adding structures of 1515687 via cif-deposit CGI script.	1515687.cif