Crystallography Open Database

Information card for entry 4116673

Preview

Coordinates	4116673.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H54 Hg Si2
Calculated formula	C30 H54 Hg Si2
SMILES	[Hg](C1(C(=C(C(=C1C)C)C)C)[Si](C)(C)C(C)(C)C)C1(C(=C(C(=C1C)C)C)C)[Si](C)(C)C(C)(C)C
Title of publication	Mercurycyclopentadienyl Derivatives Are Not Always Fluxional
Authors of publication	Peter B. Hitchcock; Julian M. Keates; Gerard A. Lawless
Journal of publication	Journal of the American Chemical Society
Year of publication	1998
Journal volume	120
Pages of publication	599 - 600
a	8.744 ± 0.004 Å
b	8.769 ± 0.006 Å
c	11.136 ± 0.004 Å
α	80.72 ± 0.04°
β	76.59 ± 0.03°
γ	76.23 ± 0.05°
Cell volume	801.6 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0218
Residual factor for significantly intense reflections	0.0218
Weighted residual factors for all reflections	0.0554
Weighted residual factors for significantly intense reflections	0.0554
Goodness-of-fit parameter for all reflections	1.018
Goodness-of-fit parameter for significantly intense reflections	1.018
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
178937 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/66.	4116673.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.	4116673.cif
72823	2013-01-31	cif/ Adding structures of 4116673 via cif-deposit CGI script.	4116673.cif