Crystallography Open Database

Information card for entry 7009111

Preview

Coordinates	7009111.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Au(Hdamp-C1)Cl(Hsaltsc)]PF6
Chemical name	[Au(Hdamp-C1)Cl(Hsaltsc)]PF6
Formula	C17 H21 Au Cl F6 N4 O P S
Calculated formula	C17 H21 Au Cl F6 N4 O P S
SMILES	[Au]1([N](N=C(S1)N)=Cc1c(O)cccc1)(Cl)c1ccccc1C[NH+](C)C.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Gold complexes with thiosemicarbazones: reactions of bi- and tridentate thiosemicarbazones with dichloro[2-(dimethylaminomethyl)phenyl-C 1,N ]gold(III), [Au(damp-C 1,N )Cl2]
Authors of publication	Abram, Ulrich; Ortner, Kirstin; Gust, Ronald; Sommer, Klaus
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2000
Journal issue	5
Pages of publication	735
a	12.799 ± 0.003 Å
b	10.504 ± 0.001 Å
c	16.973 ± 0.004 Å
α	90°
β	93.38 ± 0.01°
γ	90°
Cell volume	2277.9 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	9
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	0.0916
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.0743
Weighted residual factors for all reflections included in the refinement	0.0862
Goodness-of-fit parameter for all reflections included in the refinement	0.978
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
179795 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/91.	7009111.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.	7009111.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7009111.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7009111.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7009111.cif