Crystallography Open Database

Information card for entry 7012412

Preview

Coordinates	7012412.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H17 Br2 Cu N O S2
Calculated formula	C8 H17 Br2 Cu N O S2
SMILES	[Cu]123(Br)(Br)[S]4CC[NH]3CC[S]1CC[O]2CC4
Title of publication	Redox chemosensors: coordination chemistry towards CuII, ZnII, CdII, HgII, and PbII of 1-aza-4,10-dithia-7-oxacyclododecane ([12]aneNS2O) and its N-ferrocenylmethyl derivativeElectronic supplementary information (ESI) available: synthetic details including analytical and spectroscopic data for the isolated complexes. Ortep views of the coordination sphere around the metal centres in 1, 2 and 5. See http://www.rsc.org/suppdata/dt/b2/b210806m/
Authors of publication	Caltagirone, Claudia; Bencini, Andrea; Demartin, Francesco; Devillanova, Francesco A.; Garau, Alessandra; Isaia, Francesco; Lippolis, Vito; Mariani, Palma; Papke, Ulrich; Tei, Lorenzo; Verani, Gaetano
Journal of publication	Dalton Transactions
Year of publication	2003
Journal issue	5
Pages of publication	901
a	9.708 ± 0.003 Å
b	10.823 ± 0.004 Å
c	13.658 ± 0.005 Å
α	90°
β	105.76 ± 0.03°
γ	90°
Cell volume	1381.1 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
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	0.1162
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for significantly intense reflections	0.0615
Weighted residual factors for all reflections included in the refinement	0.0737
Goodness-of-fit parameter for all reflections included in the refinement	0.975
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
179828 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/24.	7012412.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7012412.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7012412.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' ) &	7012412.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7012412.cif