Crystallography Open Database

Information card for entry 4314510

Preview

Coordinates	4314510.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2(C9 H8 N), Br4 Cu, 2(H2 O)
Chemical name	bis(quinolinium) tetrabromocuprate dihydrate
Formula	C18 H20 Br4 Cu N2 O2
Calculated formula	C18 H20 Br4 Cu N2 O2
SMILES	c1ccc2ccccc2[nH+]1.O.Br[Cu](Br)([Br-])[Br-].c1ccc2ccccc2[nH+]1.O
Title of publication	Crystal Structure and Magnetism of a Well Isolated 2D-Quantum Heisenberg Antiferromagnet, (Quinolinium)2CuBr4.2H2O, and Its Anhydrous Form
Authors of publication	Robert T. Butcher; Mark M. Turnbull; Christopher P. Landee; Alex Shapiro; Fan Xiao; David Garrett; Ward T. Robinson; Brendan Twamley
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	427 - 434
a	12.3323 ± 0.0007 Å
b	9.7972 ± 0.0006 Å
c	18.6504 ± 0.0011 Å
α	90°
β	100.322 ± 0.001°
γ	90°
Cell volume	2216.9 ± 0.2 Å³
Cell temperature	87 ± 2 K
Ambient diffraction temperature	87 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0261
Residual factor for significantly intense reflections	0.0246
Weighted residual factors for significantly intense reflections	0.0611
Weighted residual factors for all reflections included in the refinement	0.0618
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
179221 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/45.	4314510.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4314510.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4314510.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' ) &	4314510.cif
7653	2011-02-02	../uploads/cif-deposit/cod/cif Adding structures of 4314510 via cif-deposit CGI script.	4314510.cif