Crystallography Open Database

Information card for entry 4104817

Preview

Coordinates	4104817.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C86 H132 Dy2 N2 O8
Calculated formula	C86 H132 Dy2 N2 O8
SMILES	O(c1c(cccc1C(C)(C)C)C(C)(C)C)[Dy]1([O]2CCCC2)([O]2CCCC2)([N]2=[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.c1(ccccc1)C.c1(ccccc1)C
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	15.5427 ± 0.0005 Å
b	12.0654 ± 0.0004 Å
c	24.6783 ± 0.0008 Å
α	90°
β	105.225 ± 0.001°
γ	90°
Cell volume	4465.5 ± 0.3 Å³
Cell temperature	178 ± 2 K
Ambient diffraction temperature	178 ± 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	0.0804
Residual factor for significantly intense reflections	0.0494
Weighted residual factors for significantly intense reflections	0.1476
Weighted residual factors for all reflections included in the refinement	0.1664
Goodness-of-fit parameter for all reflections included in the refinement	1.122
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.	4104817.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 {}'	4104817.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104817.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104817.cif
29847	2011-11-07	../uploads/cif-deposit/cod/cif Adding structures of 4104817 via cif-deposit CGI script.	4104817.cif