Crystallography Open Database

Information card for entry 4104816

Preview

Coordinates	4104816.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C88 H148 Dy2 N2 O12
Calculated formula	C88 H148 Dy2 N2 O12
SMILES	[N]12[Dy]([O]3CCCC3)([O]3CCCC3)([N]=1[Dy]2(Oc1c(cccc1C(C)(C)C)C(C)(C)C)(Oc1c(cccc1C(C)(C)C)C(C)(C)C)([O]1CCCC1)[O]1CCCC1)(Oc1c(cccc1C(C)(C)C)C(C)(C)C)Oc1c(cccc1C(C)(C)C)C(C)(C)C.O1CCCC1.O1CCCC1.O1CCCC1.O1CCCC1
Title of publication	Isolation of Dysprosium and Yttrium Complexes of a Three-Electron Reduction Product in the Activation of Dinitrogen, the (N2)3- Radical
Authors of publication	William J. Evans; Ming Fang; Gaël Zucchi; Filipp Furche; Joseph W. Ziller; Ryan M. Hoekstra; Jeffrey I. Zink
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	11195 - 11202
a	12.2397 ± 0.0006 Å
b	12.8327 ± 0.0006 Å
c	15.0834 ± 0.0007 Å
α	74.211 ± 0.001°
β	82.325 ± 0.001°
γ	73.693 ± 0.001°
Cell volume	2183.83 ± 0.18 Å³
Cell temperature	168 ± 2 K
Ambient diffraction temperature	168 ± 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	0.0625
Residual factor for significantly intense reflections	0.0441
Weighted residual factors for significantly intense reflections	0.1028
Weighted residual factors for all reflections included in the refinement	0.1131
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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
178794 (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 4/10/48.	4104816.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 {}'	4104816.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104816.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104816.cif
29846	2011-11-07	../uploads/cif-deposit/cod/cif Adding structures of 4104816 via cif-deposit CGI script.	4104816.cif