Crystallography Open Database

Information card for entry 4113143

Preview

Coordinates	4113143.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H88 Er2 N6 O2 Si8
Calculated formula	C32 H88 Er2 N6 O2 Si8
SMILES	C[Si](C)(C)N([Er]1(N([Si](C)(C)C)[Si](C)(C)C)([O]2CCCC2)[N]2=[N]1[Er]2(N([Si](C)(C)C)[Si](C)(C)C)(N([Si](C)(C)C)[Si](C)(C)C)[O]1CCCC1)[Si](C)(C)C
Title of publication	Expanding Dinitrogen Reduction Chemistry to Trivalent Lanthanides via the LnZ3/Alkali Metal Reduction System: Evaluation of the Generality of Forming Ln2(μ-η2:η2-N2) Complexes via LnZ3/K
Authors of publication	William J. Evans; David S. Lee; Daniel B. Rego; Jeremy M. Perotti; Stosh A. Kozimor; Ericka K. Moore; Joseph W. Ziller
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	14574 - 14582
a	10.7711 ± 0.0012 Å
b	23.42 ± 0.003 Å
c	11.5021 ± 0.0012 Å
α	90°
β	112.638 ± 0.002°
γ	90°
Cell volume	2678 ± 0.5 Å³
Cell temperature	168 ± 2 K
Ambient diffraction temperature	168 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0361
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for significantly intense reflections	0.0789
Weighted residual factors for all reflections included in the refinement	0.0817
Goodness-of-fit parameter for all reflections included in the refinement	1.089
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
178902 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/31.	4113143.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 {}'	4113143.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113143.cif
65564	2012-09-05	cif/ Adding structures of 4113143 via cif-deposit CGI script.	4113143.cif