Crystallography Open Database

Information card for entry 7028167

Preview

Coordinates	7028167.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H49 Cl2 Fe Hg O P3 Ru
Calculated formula	C52 H49 Cl2 Fe Hg O P3 Ru
SMILES	[Ru](/[P](=C/C(C)(C)C)[Hg][c]12[cH]3[Fe]4567891([cH]3[cH]4[cH]25)[cH]1[cH]6[cH]7[cH]8[cH]91)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(Cl)(Cl)C#[O]
Title of publication	Mercuriophosphaalkene-P complexes: crystal structure of [Ru{P(CHBut)HgC5H4Fe(η-C5H5)}Cl2(CO)(PPh3)2]
Authors of publication	Hill, Anthony F.; Jones, Cameron; White, Andrew J. P.; Williams, David J.; Wilton-Ely, James D. E. T.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1998
Journal issue	9
Pages of publication	1419
a	20.889 ± 0.002 Å
b	11.8931 ± 0.001 Å
c	19.544 ± 0.003 Å
α	90°
β	99.398 ± 0.009°
γ	90°
Cell volume	4790.2 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1504
Residual factor for significantly intense reflections	0.0699
Weighted residual factors for all reflections	0.171
Weighted residual factors for significantly intense reflections	0.1321
Goodness-of-fit parameter for all reflections	1.004
Goodness-of-fit parameter for significantly intense reflections	1.083
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7028167.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.	7028167.cif
97625	2014-01-29	cif/ Adding structures of 7028167 via cif-deposit CGI script.	7028167.cif