Crystallography Open Database

Information card for entry 4120030

4120029 << 4120030 >> 4120031

Preview

Coordinates	4120030.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H83 K Lu N2 O7 Si3
Calculated formula	C46 H83 K Lu N2 O7 Si3
SMILES	[Lu]123456789%10%11%12([c]%13([Si](C)(C)C)[cH]1[cH]2[cH]3[cH]4%13)([c]1([Si](C)(C)C)[cH]5[cH]6[cH]7[cH]81)[c]1([Si](C)(C)C)[cH]9[cH]%10[cH]%11[cH]%121.[K]1234567[O]8CC[N]96CC[O]3CC[O]2CC[N]7(CC[O]1CC8)CC[O]5CC[O]4CC9.O1CCCC1
Title of publication	Completing the Series of +2 Ions for the Lanthanide Elements: Synthesis of Molecular Complexes of Pr2+, Gd2+, Tb2+, and Lu2+
Authors of publication	Matthew R. MacDonald; Jefferson E. Bates; Joseph W. Ziller; Filipp Furche; William J. Evans
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	9857 - 9868
a	15.855 ± 0.0006 Å
b	24.2448 ± 0.001 Å
c	13.7587 ± 0.0006 Å
α	90°
β	91.0881 ± 0.0005°
γ	90°
Cell volume	5287.9 ± 0.4 Å³
Cell temperature	83 ± 2 K
Ambient diffraction temperature	83 ± 2 K
Number of distinct elements	7
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	0.0301
Residual factor for significantly intense reflections	0.0224
Weighted residual factors for significantly intense reflections	0.046
Weighted residual factors for all reflections included in the refinement	0.0484
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
211332 (current)	2018-10-05	cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter.	4120030.cif
178977	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/00.	4120030.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 {}'	4120030.cif
104923	2014-03-11	cif/ Adding structures of 4120030 via cif-deposit CGI script.	4120030.cif