Crystallography Open Database

Information card for entry 7003506

Preview

Coordinates	7003506.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Complex 1
Chemical name	Complex 1
Formula	C44 H32 Au2 N2 P2
Calculated formula	C44 Au2 N2 P2
Title of publication	A new series of dinuclear Au(i) complexes linked by diethynylpyridine groups
Authors of publication	Li, Peiyi; Ahrens, Birte; Bond, Andrew D.; Davies, John E.; Koentjoro, Olivia F.; Raithby, Paul R.; Teat, Simon J.
Journal of publication	Dalton Transactions
Year of publication	2008
Journal issue	12
Pages of publication	1635 - 1646
a	8.881 ± 0.002 Å
b	13.638 ± 0.003 Å
c	16.551 ± 0.003 Å
α	74.65 ± 0.03°
β	83.64 ± 0.03°
γ	71.06 ± 0.03°
Cell volume	1827.8 ± 0.8 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1387
Residual factor for significantly intense reflections	0.0817
Weighted residual factors for all reflections	0.2231
Weighted residual factors for significantly intense reflections	0.2067
Goodness-of-fit parameter for all reflections	1.045
Goodness-of-fit parameter for significantly intense reflections	1.326
Diffraction radiation wavelength	0.6887 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179739 (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 7/00/35.	7003506.cif
171654	2015-12-20	cod/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_common tag values in multiple entries in ranges 7, 8.	7003506.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.	7003506.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7003506.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7003506.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	7003506.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7003506.cif
1173	2010-05-16	cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing.	7003506.cif