Crystallography Open Database

Information card for entry 4077444

Preview

Coordinates	4077444.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56.5 H76 Sm2
Calculated formula	C56.5 H76 Sm2
SMILES	[Sm]12345678([c]9([c]1([c]2([c]3([c]49C)C)C)C)C)([c]1([c]8([c]7([c]6([c]51C)C)C)C)C)C(c1ccccc1)=C([Sm]12345678([c]%10([c]2([c]3([c]4([c]1%10C)C)C)C)C)[c]2([c]5([c]8([c]7([c]62C)C)C)C)C)c1ccccc1.CCCCC
Title of publication	Reactivity of the Substituted Butadienes, Isoprene and Myrcene, with Decamethylsamarocene
Authors of publication	Evans, William J.; Giarikos, Dimitrios G.; Robledo, Christopher B.; Leong, Voon S.; Ziller, Joseph W.
Journal of publication	Organometallics
Year of publication	2001
Journal volume	20
Journal issue	26
Pages of publication	5648
a	23.3208 ± 0.0007 Å
b	19.8008 ± 0.0006 Å
c	42.9886 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	19850.9 ± 1 Å³
Cell temperature	163 ± 2 K
Ambient diffraction temperature	163 ± 2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0649
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.0755
Weighted residual factors for all reflections included in the refinement	0.0883
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4077444.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 {}'	4077444.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4077444.cif
54349	2012-04-24	cif/ Adding structures of 4077442, 4077443, 4077444 via cif-deposit CGI script.	4077444.cif