Crystallography Open Database

Information card for entry 4316835

Preview

Coordinates	4316835.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H22 Au Br2 Cl Fe N8 O4
Calculated formula	C32 H22 Au Br2 Cl Fe N8 O4
SMILES	[Au](Br)(Br)(C#N)C#N.Cl(=O)(=O)(=O)[O-].[Fe]1234([n]5ccccc5c5[n]1c(ccc5)c1[n]2cccc1)[n]1ccccc1c1[n]3c(ccc1)c1[n]4cccc1
Title of publication	The Use of Polarizable [AuX2(CN)2]- (X = Br, I) Building Blocks Toward the Formation of Birefringent Coordination Polymers
Authors of publication	Jeffrey S. Ovens; Andrew R. Geisheimer; Alexei A. Bokov; Zuo-Guang Ye; Daniel B. Leznoff
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	9609 - 9616
a	8.8874 ± 0.0015 Å
b	9.1081 ± 0.0016 Å
c	42.151 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	3412 ± 1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	293 K
Number of distinct elements	8
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	0.0749
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for all reflections	0.0795
Weighted residual factors for significantly intense reflections	0.0447
Weighted residual factors for all reflections included in the refinement	0.0431
Goodness-of-fit parameter for all reflections included in the refinement	1.1758
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4316835.cif
132410	2015-02-25	cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ \| perl -ne 'print $1."\n" if /\b(\d{7})\s$/' \ \| codid2file \ \| xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s? ( \n ; \s? \n ; \| '\'' \s '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse'	4316835.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4316835.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4316835.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' ) &	4316835.cif
10344	2011-02-11	../uploads/cif-deposit/cod/cif Adding structures of 4316835 via cif-deposit CGI script.	4316835.cif