Crystallography Open Database

Information card for entry 4323360

Preview

Coordinates	4323360.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H42 Cl5 Hg2 N2 O5 P3
Calculated formula	C46 H42 Cl5 Hg2 N2 O5 P3
SMILES	[Hg](Cl)([Cl][Hg](Cl)(Cl)Cl)P1(=O)[C@H](c2ccccc2[C@H]1[P+](c1ccccc1)(c1ccccc1)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.CN(=O)=O.CN(=O)=O
Title of publication	Reactions of Bis(triphenylphosphonio)isophosphindolide Salts with Mercury(II) Compounds: Coordination Induced Addition and Oxidation Reactions and Synthesis of a Monomeric 1:1 Complex of the Type [R2(R'O)P]HgBr2
Authors of publication	Dietrich Gudat; Martin Nieger; Martin Schrott
Journal of publication	Inorganic Chemistry
Year of publication	1997
Journal volume	36
Pages of publication	1476 - 1481
a	12.449 ± 0.002 Å
b	17.583 ± 0.003 Å
c	23.111 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	5058.8 ± 1.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0764
Residual factor for significantly intense reflections	0.045
Weighted residual factors for all reflections	0.1028
Weighted residual factors for significantly intense reflections	0.097
Goodness-of-fit parameter for all reflections	0.889
Goodness-of-fit parameter for significantly intense reflections	0.993
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
179336 (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 4/32/33.	4323360.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.	4323360.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4323360.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4323360.cif
23388	2011-08-07	../uploads/cif-deposit/cod/cif Adding structures of 4323360 via cif-deposit CGI script.	4323360.cif