Crystallography Open Database

Information card for entry 4300052

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Coordinates	4300052.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C75 H88 Au3 B F4 N O4 P3
Calculated formula	C75 H88 Au3 B F4 N O4 P3
SMILES	[Au]12([Au]3([Au]1([P](c1ccccc1C)(c1ccccc1C)c1ccccc1C)[N]23O)[P](c1ccccc1C)(c1ccccc1C)c1ccccc1C)[P](c1ccccc1C)(c1ccccc1C)c1ccccc1C.[B](F)(F)(F)[F-].O1CCCC1.O1CCCC1.O1CCCC1
Title of publication	Gold(I) Heteroatom-Substituted Imido Complexes. Amino Nitrene Loss from [(LAu)3(μ-NNR2)]+
Authors of publication	Bruce W. Flint; Yi Yang; Paul R. Sharp
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	602 - 608
a	15.813 ± 0.008 Å
b	26.145 ± 0.004 Å
c	17.768 ± 0.008 Å
α	90°
β	96.98 ± 0.02°
γ	90°
Cell volume	7291 ± 5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0781
Residual factor for significantly intense reflections	0.0499
Weighted residual factors for significantly intense reflections	0.132
Weighted residual factors for all reflections included in the refinement	0.1438
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	0.7093 Å
Diffraction radiation type	MolybdenumKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
120081 (current)	2014-07-12	Adding DOIs to range 4/30 structures.	4300052.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4300052.cif
19560	2011-05-19	cif/4: Updating files and SQL entries with data from Issue 3 of Inorg. Chem. 2000	4300052.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.	4300052.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	4300052.cif
907	2009-11-23	cif/ Correcting unquoted string values starting with '['. The list of such COD entries was obtained from the PyCifRW parser error log: grep === ~/tests/pycifrw/all-cod-parse-errors.log \ \| awk '{print $2}' \ \| xargs perl -i -lpe "s/^(\s)_(.)(\s+)\[(.*)\$/\$1_\$2\$3'[\$4'/" The resulting entries were checked with 'vcif', 'cif_filter' (uses our CIFParser) and PyCifRW: svn st \| grep ^M \| awk '{print $NF}' \| sort \| xargs -n1 vcif -l 2048 svn st \| grep ^M \| awk '{print $NF}' \| sort \| xargs -n1 cif_filter > /dev/null svn st $(pwd) \ \| grep ^M \ \| awk '{print $NF}' \ \| sort \ \| xargs -n1 -iX sh -c 'cd ~/tests/pycifrw/; set -x; ./cif_reader.py X' No errors were found.	4300052.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	4300052.cif
725	2009-05-14	cif/: Fixing the misspelled _atom_site_symetry_multiplicity tag: saulius@delfinas checks/ > pwd /home/saulius/struct/cod/cif/checks saulius@delfinas checks/ > find ../[2-9]/ -name \*.cif \ \| xargs grep -l _atom_site_symetry_multiplicity \ \| xargs -n1 -t \ perl -i -pe 's/_atom_site_symetry_multiplicity/_atom_site_symmetry_multiplicity/'	4300052.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	4300052.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4300052.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	4300052.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	4300052.cif