Crystallography Open Database

Information card for entry 4113150

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Structure parameters

Formula	C48 H120 K N4 O6 Si8 U
Calculated formula	C48 H120 K N4 O6 Si8 U
SMILES	[U](N([Si](C)(C)C)[Si](C)(C)C)(N([Si](C)(C)C)[Si](C)(C)C)(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C.[K]([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1
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	26.63 ± 0.005 Å
b	30.601 ± 0.005 Å
c	17.379 ± 0.003 Å
α	90°
β	91.613 ± 0.003°
γ	90°
Cell volume	14157 ± 4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1083
Residual factor for significantly intense reflections	0.0578
Weighted residual factors for significantly intense reflections	0.1446
Weighted residual factors for all reflections included in the refinement	0.1785
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4113150.cif
178902	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.	4113150.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 {}'	4113150.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113150.cif
65571	2012-09-05	cif/ Adding structures of 4113150 via cif-deposit CGI script.	4113150.cif