Crystallography Open Database

Information card for entry 7012413

Preview

Coordinates	7012413.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H20 Cl2 Hg N2 O9 S2
Calculated formula	C10 H17 Cl2 Hg N2 O9 S2
SMILES	[Hg]123([NH]4CC[S]1CC[O]3CC[S]2CC4)[N]#CC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
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	7.94 ± 0.003 Å
b	15.503 ± 0.002 Å
c	31.611 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	3891.1 ± 1.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1542
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.0982
Weighted residual factors for all reflections included in the refinement	0.1246
Goodness-of-fit parameter for all reflections included in the refinement	0.968
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.	7012413.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7012413.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7012413.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' ) &	7012413.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7012413.cif