Crystallography Open Database

Information card for entry 4107955

Preview

Coordinates	4107955.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H86 S2 Y2
Calculated formula	C66 H86 S2 Y2
SMILES	[c]12([c]3([c]4([c]5([c]1([Y]167892345([c]2([c]1([c]9([c]7([c]82C)C)C)C)C)[S]([Y]12345789([c]%10([c]1([c]2([c]3([c]4%10C)C)C)C)C)([S]6c1ccccc1)[c]1([c]5([c]7([c]8([c]91C)C)C)C)C)c1ccccc1)C)C)C)C)C.c1(C)ccccc1.c1(ccccc1)C
Title of publication	Reductive Reactivity of the Organolanthanide Hydrides, [(C5Me5)2LnH]x, Leads to an sa-Allyl Cyclopentadienyl (η5-C5Me4CH2-C5Me4CH2-η3)2- and Trianionic Cyclooctatetraenyl (C8H7)3- Ligands
Authors of publication	William J. Evans; Benjamin M. Schmiege; Sara E. Lorenz; Kevin A. Miller; Timothy M. Champagne; Joseph W. Ziller; Antonio G. DiPasquale; Arnold L. Rheingold
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	8555 - 8563
a	10.3399 ± 0.0011 Å
b	10.4821 ± 0.0011 Å
c	14.6925 ± 0.0016 Å
α	69.574 ± 0.002°
β	76.507 ± 0.002°
γ	83.37 ± 0.002°
Cell volume	1450.1 ± 0.3 Å³
Cell temperature	163 ± 2 K
Ambient diffraction temperature	163 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0459
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.0949
Weighted residual factors for all reflections included in the refinement	0.0982
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
178825 (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 4/10/79.	4107955.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 {}'	4107955.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107955.cif
56282	2012-05-10	cif/ Adding structures of 4107955 via cif-deposit CGI script.	4107955.cif