Crystallography Open Database

Information card for entry 4077435

Preview

Coordinates	4077435.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C91 H15 O12 Os5 P
Calculated formula	C91 H15 O12 Os5 P
SMILES	[Os]1234([Os]5678([Os]9%101([Os]12([Os]35([C]4691)(C#[O])(C#[O])[P](c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])[C]12c3c4c5c2c2[C]68c8c9c%11c%12[C]7=6[C]%10=1c1c6c3c3c7c4c4c%10c5c5c2c8c2c8c9c9c%11c%11c(c%121)c1c6c3c3c6c7c4c4c7c%10c5c2c2c8c5c9c8c%11c1c3c1c6c4c(c72)c5c81)(C#[O])C#[O])(C#[O])(C#[O])C#[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	41.821 ± 0.008 Å
b	19.375 ± 0.004 Å
c	18.55 ± 0.004 Å
α	90°
β	116.04 ± 0.03°
γ	90°
Cell volume	13505 ± 6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.087
Residual factor for significantly intense reflections	0.0606
Weighted residual factors for all reflections	0.1714
Weighted residual factors for significantly intense reflections	0.1535
Goodness-of-fit parameter for all reflections	1.019
Goodness-of-fit parameter for significantly intense reflections	1.097
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
178663 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/74.	4077435.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.	4077435.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4077435.cif
54346	2012-04-24	cif/ Adding structures of 4077434, 4077435, 4077436, 4077437, 4077438 via cif-deposit CGI script.	4077435.cif