Crystallography Open Database

Information card for entry 4331508

Preview

Coordinates	4331508.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H70 Sm2 Te2
Calculated formula	C52 H70 Sm2 Te2
SMILES	[Sm]123456789([Te]([Sm]%10%11%12%13%14%15%16%17([Te]1c1ccccc1)([c]1([c]%13([c]%12([c]%11([c]%101C)C)C)C)C)[c]1([c]%14([c]%15([c]%16([c]%171C)C)C)C)C)c1ccccc1)([c]1([c]5([c]4([c]3([c]21C)C)C)C)C)[c]1([c]9([c]8([c]7([c]61C)C)C)C)C
Title of publication	Synthesis, Structure, and Ligand-Based Reduction Reactivity of Trivalent Organosamarium Benzene Chalcogenolate Complexes (C5Me5)2Sm(EPh)(THF) and [(C5Me5)2Sm(μ-EPh)]2
Authors of publication	Evans, William J.; Miller, Kevin A.; Lee, David S.; Ziller, Joseph W.
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Journal issue	12
Pages of publication	4326 - 4332
a	23.132 ± 0.002 Å
b	10.28 ± 0.0011 Å
c	20.361 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	4841.8 ± 0.8 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0216
Residual factor for significantly intense reflections	0.0172
Weighted residual factors for significantly intense reflections	0.0398
Weighted residual factors for all reflections included in the refinement	0.0416
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
179418 (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 4/33/15.	4331508.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 {}'	4331508.cif
97668	2014-01-29	cif/ Adding structures of 4331508 via cif-deposit CGI script.	4331508.cif