Crystallography Open Database

Information card for entry 4322195

Preview

Coordinates	4322195.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H37 Cd N3 O2 P2 S2
Calculated formula	C42 H37 Cd N3 O2 P2 S2
SMILES	[Cd]12(Sc3ccccc3P(=[O]1)(c1ccccc1)c1ccccc1)Sc1ccccc1P(=[O]2)(c1ccccc1)c1ccccc1.N#CC.N#CC.N#CC
Title of publication	Synthesis and Characterization of Zinc and Cadmium Compounds with Arenephosphinothiol Ligands. Crystal and Molecular Structures of [Cd2{2-(Ph2PO)C6H4S}4], [Zn{2-(Ph2P)-6-(Me3Si)C6H3S}2], [Cd{2-(Ph2PO)-6-(Me3Si)C6H3S}2(CH3OH)], and [Zn{PhPO(C6H4S-2)2}(bipy)]
Authors of publication	Paulo Pérez-Lourido; Jaime Romero; José A. García-Vázquez; Antonio Sousa; Kevin P. Maresca; Jon Zubieta
Journal of publication	Inorganic Chemistry
Year of publication	1999
Journal volume	38
Pages of publication	3709 - 3715
a	13.578 ± 0.0002 Å
b	13.8505 ± 0.0002 Å
c	13.9526 ± 0.0002 Å
α	106.622 ± 0.001°
β	109.693 ± 0.001°
γ	107.137 ± 0.001°
Cell volume	2133.3 ± 0.07 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0577
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for all reflections	0.1613
Weighted residual factors for significantly intense reflections	0.146
Goodness-of-fit parameter for all reflections	1.082
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4322195.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.	4322195.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4322195.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4322195.cif
20454	2011-06-07	../uploads/cif-deposit/cod/cif Adding structures of 4322195 via cif-deposit CGI script.	4322195.cif