Crystallography Open Database

Information card for entry 4102824

Preview

Coordinates	4102824.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H104 N2 O Sc4
Calculated formula	C72 H104 N2 O Sc4
SMILES	[Sc]123456789([N]%10[Sc]%11%12%13%14%15%16%17%18([N]1=%10)([c]1([cH]%14[c]%13([c]%12([c]%111C)C)C)C)[c]1([c]%15([c]%16([c]%17([cH]%181)C)C)C)C)([c]1([c]2([c]3([c]4([cH]51)C)C)C)C)[c]1([c]6([c]7([c]8([cH]91)C)C)C)C.[Sc]12345678(O[Sc]9%10%11%12%13%14%15%16([c]%17([c]9([c]%10([c]%11([cH]%12%17)C)C)C)C)[c]9([cH]%16[c]%15([c]%14([c]%139C)C)C)C)([c]9([c]1([c]2([c]3([cH]49)C)C)C)C)[c]1([c]5([c]6([c]7([cH]81)C)C)C)C
Title of publication	Synthesis, Structure, and Density Functional Theory Analysis of a Scandium Dinitrogen Complex, [(C5Me4H)2Sc]2(μ-η2:η2-N2)
Authors of publication	Selvan Demir; Sara E. Lorenz; Ming Fang; Filipp Furche; Gerd Meyer; Joseph W. Ziller; William J. Evans
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	11151 - 11158
a	8.837 ± 0.0014 Å
b	21.042 ± 0.003 Å
c	17.909 ± 0.003 Å
α	90°
β	91.485 ± 0.002°
γ	90°
Cell volume	3329 ± 0.9 Å³
Cell temperature	148 ± 2 K
Ambient diffraction temperature	148 ± 2 K
Number of distinct elements	5
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Residual factor for all reflections	0.1125
Residual factor for significantly intense reflections	0.0675
Weighted residual factors for significantly intense reflections	0.1437
Weighted residual factors for all reflections included in the refinement	0.1647
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
178774 (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 4/10/28.	4102824.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 {}'	4102824.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4102824.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4102824.cif
25743	2011-09-14	../uploads/cif-deposit/cod/cif Adding structures of 4102824 via cif-deposit CGI script.	4102824.cif