Crystallography Open Database

Information card for entry 4077434

Preview

Coordinates	4077434.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C91 H15 O11.5 Os5 P S2
Calculated formula	C91 H15 O11.5 Os5 P S2
SMILES	[Os]123456([Os]789%10([Os]%11%121([Os]12([Os]37([C]48%111)(C#[O])(C#[O])[P](c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])[C]12[C]3%10=[C]49c7c8c9[C]64=[C]45[C]%12=1c1c5c4c4c9c6c9c4c4c5c5c%10c1c1c2c2c3c3c7c7c%11c8c6c6c8c9c9c4c5c4c5c%10c1c1c2c2c3c7c3c(c%116)c6c8c9c4c4c5c1c2c3c64)(C#[O])C#[O])(C#[O])C#[O].S=C=S.O
Title of publication	Reversible Interconversion between μ,η2:η2- and μ3,η2:η2:η2-C60on a Carbido Pentaosmium Cluster Framework
Authors of publication	Lee, Kwangyeol; Choi, Zel-Ho; Cho, Youn-Jaung; Song, Hyunjoon; Park, Joon T.
Journal of publication	Organometallics
Year of publication	2001
Journal volume	20
Journal issue	26
Pages of publication	5564
a	10.0093 ± 0.0002 Å
b	13.5022 ± 0.0002 Å
c	26.963 ± 0.0003 Å
α	77.415 ± 0.001°
β	80.705 ± 0.001°
γ	70.586 ± 0.001°
Cell volume	3338.47 ± 0.09 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1618
Residual factor for significantly intense reflections	0.128
Weighted residual factors for significantly intense reflections	0.3107
Weighted residual factors for all reflections included in the refinement	0.3262
Goodness-of-fit parameter for all reflections included in the refinement	1.177
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.	4077434.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4077434.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4077434.cif
54346	2012-04-24	cif/ Adding structures of 4077434, 4077435, 4077436, 4077437, 4077438 via cif-deposit CGI script.	4077434.cif