Crystallography Open Database

Information card for entry 4321820

Preview

Coordinates	4321820.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H41 In N2 P2 S4
Calculated formula	C42 H41 In N2 P2 S4
SMILES	[In]1234([P](c5ccccc5)(c5c(S1)cccc5)c1c(S2)cccc1)[P](c1ccccc1)(c1c(S3)cccc1)c1c(S4)cccc1.[N+](C)(C)(C)C.N#CC
Title of publication	Synthesis and Characterization of Indium Compounds with Phosphinothiol Ligands. The Crystal and Molecular Structures of [In{2-(Ph2P)C6H4S}3], [In{2-(Ph2P)-6-(Me3Si)C6H3S}2{2-(Ph2PO)-6-(Me3Si)C6H3S}], and [NMe4][In{PhP(C6H4S-2)2}2].CH3CN
Authors of publication	Paulo Pérez-Lourido; Jaime Romero; José Arturo García-Vázquez; Antonio Sousa; Kevin Maresca; Jon Zubieta
Journal of publication	Inorganic Chemistry
Year of publication	1999
Journal volume	38
Pages of publication	1293 - 1298
a	13.0052 ± 0.0002 Å
b	11.224 ± 0.0002 Å
c	14.307 ± 0.0003 Å
α	90°
β	93.19 ± 0.001°
γ	90°
Cell volume	2085.16 ± 0.07 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0381
Residual factor for significantly intense reflections	0.0352
Weighted residual factors for all reflections	0.0929
Weighted residual factors for significantly intense reflections	0.0869
Goodness-of-fit parameter for all reflections	1.122
Goodness-of-fit parameter for significantly intense reflections	1.1
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
179321 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/18.	4321820.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.	4321820.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4321820.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4321820.cif
19631	2011-05-22	../uploads/cif-deposit/cod/cif Adding structures of 4321820 via cif-deposit CGI script.	4321820.cif