Crystallography Open Database

Information card for entry 7027040

Preview

Coordinates	7027040.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H35 F3 O3 P Rh S
Calculated formula	C18 H35 F3 O3 P Rh S
SMILES	[Rh]12([P](C(C)C)(C(C)C)C(C)C)([O]S(=[O]1)(=O)C(F)(F)F)[CH]1=[CH]2CCCCCC1
Title of publication	Preparation, molecular structure and reactivity of mono- and di-nuclear sulfonato rhodium(I) complexes
Authors of publication	Werner, Helmut; Bosch, Marco; Schneider, Michael E.; Hahn, Christine; Kukla, Frank; Manger, Matthias; Windmüller, Bettina; Weberndörfer, Birgit; Laubender, Matthias
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1998
Journal issue	21
Pages of publication	3549
a	14.177 ± 0.003 Å
b	17.626 ± 0.006 Å
c	19.038 ± 0.006 Å
α	90°
β	103.61 ± 0.03°
γ	90°
Cell volume	4624 ± 2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
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	0.072
Residual factor for significantly intense reflections	0.0334
Weighted residual factors for all reflections	0.0683
Weighted residual factors for significantly intense reflections	0.0619
Goodness-of-fit parameter for all reflections	0.813
Goodness-of-fit parameter for significantly intense reflections	0.977
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
179976 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/70.	7027040.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.	7027040.cif
94927	2014-01-28	cif/ Adding structures of 7027039, 7027040, 7027041 via cif-deposit CGI script.	7027040.cif