Crystallography Open Database

Information card for entry 4333138

Preview

Coordinates	4333138.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H84 Ce2 N2 O2
Calculated formula	C58 H84 Ce2 N2 O2
SMILES	[c]12([c]3([c]4([c]5([cH]1[Ce]167892345([N]2=[N]8[Ce]348%10%11%12%13%142([c]2([c]3([c]4([cH]8[c]2%14C)C)C)C)([O]2CCCC2)[c]2([cH]%12[c]%11([c]%10([c]2%13C)C)C)C)([O]2CCCC2)[c]2([cH]7[c]6([c]9([c]12C)C)C)C)C)C)C)C.c1(ccccc1)C.c1(ccccc1)C
Title of publication	Synthesis, Structure, and15N NMR Studies of Paramagnetic Lanthanide Complexes Obtained by Reduction of Dinitrogen
Authors of publication	Evans, William J.; Rego, Daniel B.; Ziller, Joseph W.
Journal of publication	Inorganic Chemistry
Year of publication	2006
Journal volume	45
Journal issue	26
Pages of publication	10790 - 10798
a	15.3013 ± 0.0013 Å
b	14.1562 ± 0.0012 Å
c	25.765 ± 0.002 Å
α	90°
β	104.115 ± 0.001°
γ	90°
Cell volume	5412.4 ± 0.8 Å³
Cell temperature	163 ± 2 K
Ambient diffraction temperature	163 ± 2 K
Number of distinct elements	5
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	0.0563
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.0878
Weighted residual factors for all reflections included in the refinement	0.1001
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
179434 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/31.	4333138.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 {}'	4333138.cif
98797	2014-01-30	cif/ Adding structures of 4333138 via cif-deposit CGI script.	4333138.cif