Crystallography Open Database

Information card for entry 4078379

Preview

Coordinates	4078379.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H32 P Rh S
Calculated formula	C25 H32 P Rh S
SMILES	[Rh]12345(Sc6c(c7c5cccc7)cccc6)([P](C)(C)C)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C
Title of publication	Structure of Metallathiacycles: Planar vs Nonplanar Geometries. A Theoretical and Experimental Investigation
Authors of publication	Blonski, Christine; Myers, Andrew W.; Palmer, Michael; Harris, Suzanne; Jones, William D.
Journal of publication	Organometallics
Year of publication	1997
Journal volume	16
Journal issue	17
Pages of publication	3819
a	9.7151 ± 0.0002 Å
b	14.3632 ± 0.0001 Å
c	16.5451 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2308.7 ± 0.07 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0611
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for all reflections	0.0768
Weighted residual factors for significantly intense reflections	0.0693
Goodness-of-fit parameter for all reflections	1.099
Goodness-of-fit parameter for significantly intense reflections	1.115
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
178672 (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 4/07/83.	4078379.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.	4078379.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4078379.cif
61059	2012-06-20	cif/ Adding structures of 4078377, 4078378, 4078379 via cif-deposit CGI script.	4078379.cif