Crystallography Open Database

Information card for entry 8101732

Preview

Coordinates	8101732.cif

Structure parameters

Chemical name	aqua-15-crown-5-sodium bis(1,2-dicyanoethene-1,2-dithiolato-S,S')cuprate(II)
Formula	C18 H22 Cu N4 Na O6 S4
Calculated formula	C18 H22 Cu N4 Na O6 S4
SMILES	[Cu]12(SC(=C(S2)C#N)C#N)SC(=C(S1)C#N)C#N.[Na]1234([O]5CC[O]1CC[O]2CC[O]3CC[O]4CC5)[OH2]
Title of publication	Crystal structure of aqua-15-crown-5-sodium bis(1,2-dicyanoethene-1,2- dithiolato-S,S')cuprate(II), [Na(C~10~H~20~O~5~)(H~2~O)][Cu(C~4~N~2~S~2~)~2~]
Authors of publication	Feng, S.-C.; Li, D.-C.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2005
Journal volume	220
Journal issue	2
Pages of publication	194 - 196
a	7.342 ± 0.002 Å
b	23.138 ± 0.008 Å
c	15.896 ± 0.005 Å
α	90°
β	99.257 ± 0.006°
γ	90°
Cell volume	2665.2 ± 1.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	7
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	0.1043
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.0887
Weighted residual factors for all reflections included in the refinement	0.1343
Goodness-of-fit parameter for all reflections included in the refinement	0.852
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
176728 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8101732.cif
107927	2014-03-24	cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page.	8101732.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8101732.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' ) &	8101732.cif
16262	2011-03-21	cif/8/ Deleting unicode symbols near the numeric temperature values.	8101732.cif
12471	2011-03-05	../uploads/cif-deposit/cod/cif Adding structures of 8101732 via cif-deposit CGI script.	8101732.cif