Crystallography Open Database

Information card for entry 4316837

Preview

Coordinates	4316837.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H11 Au2 Br4 Cu N7
Calculated formula	C19 H11 Au2 Br4 Cu N7
SMILES	Br[Au](Br)(C#[N][Cu]12([N]#C[Au](C#N)(Br)Br)[n]3ccccc3c3[n]1c(ccc3)c1[n]2cccc1)C#N
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	7.6901 ± 0.0003 Å
b	16.0919 ± 0.0006 Å
c	20.6901 ± 0.0007 Å
α	90°
β	94.091 ± 0.002°
γ	90°
Cell volume	2553.84 ± 0.16 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	293 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	0.1522
Residual factor for significantly intense reflections	0.0527
Weighted residual factors for all reflections	0.1044
Weighted residual factors for significantly intense reflections	0.0563
Weighted residual factors for all reflections included in the refinement	0.0528
Goodness-of-fit parameter for all reflections included in the refinement	1.0402
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.	4316837.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'	4316837.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4316837.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4316837.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' ) &	4316837.cif
10346	2011-02-11	../uploads/cif-deposit/cod/cif Adding structures of 4316837 via cif-deposit CGI script.	4316837.cif