Crystallography Open Database

Information card for entry 4323787

Preview

Coordinates	4323787.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H47 Au B9 Cl2 P3
Calculated formula	C45 H47 Au B9 Cl2 P3
SMILES	[Au]1([P]([C]234[C]56([P]1(c1ccccc1)c1ccccc1)[BH]17[BH2]89[BH]%102[BH]2%119[BH]978[BH]761[BH]135[BH]4%102[BH]%11971)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl
Title of publication	Gold(I) Complexes with the nido-Diphosphino Ligand [7,8-(Ph2P)2-7,8-C2B9H10]-. Preparation of the First Metallocarborane Complex of this Ligand. Crystal Structures of [Au{(PPh2)2C2B9H10}(PPh3)].CH2Cl2 and [Au2{(PPh2)2C2B9H10}2{(PPh2)2(CH2)3}].3Me2CO
Authors of publication	Olga Crespo; M. Concepción Gimeno; Peter G. Jones; Antonio Laguna
Journal of publication	Inorganic Chemistry
Year of publication	1996
Journal volume	35
Pages of publication	1361 - 1366
a	17.326 ± 0.003 Å
b	20.688 ± 0.003 Å
c	13.442 ± 0.002 Å
α	90°
β	104.71 ± 0.012°
γ	90°
Cell volume	4660.2 ± 1.3 Å³
Cell temperature	143 ± 2 K
Ambient diffraction temperature	143 ± 2 K
Number of distinct elements	6
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	0.0564
Residual factor for significantly intense reflections	0.0364
Weighted residual factors for all reflections	0.0945
Weighted residual factors for significantly intense reflections	0.0745
Goodness-of-fit parameter for all reflections	1.093
Goodness-of-fit parameter for significantly intense reflections	1.08
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
179340 (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 4/32/37.	4323787.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.	4323787.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4323787.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4323787.cif
24036	2011-08-12	../uploads/cif-deposit/cod/cif Adding structures of 4323787 via cif-deposit CGI script.	4323787.cif