Crystallography Open Database

Information card for entry 7012416

Preview

Coordinates	7012416.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H17 Cu N3 O7 S2
Calculated formula	C8 H17 Cu N3 O7 S2
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	14.763 ± 0.001 Å
b	14.952 ± 0.001 Å
c	14.747 ± 0.001 Å
α	90°
β	111.32 ± 0.01°
γ	90°
Cell volume	3032.4 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0492
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for all reflections	0.0888
Weighted residual factors for significantly intense reflections	0.087
Goodness-of-fit parameter for all reflections	0.893
Goodness-of-fit parameter for significantly intense reflections	1.078
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
209504 (current)	2018-08-09	cif/ Updating space group information in entries 4114756, 7008861, 7008862, 7010929, 7010930, 7011287, 7011972, 7011973, 7012416, 7114381, 7114382, 7115197, 7203928, 7204529, 7211170.	7012416.cif
179828	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.	7012416.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	7012416.cif
134573	2015-04-01	cod/ (robertas@burundukas) The 'cif_fix_values' script was applied on the CIF files, which had notes in the COD database's table 'validations' generated by the 'cif_validate' validator about misspelling of the enumerable values of the data item '_symmetry_cell_setting'. There was used the option '--fix-only-misspelled'. And there were used 'cif_filter' later in the pipe. Read the log for more details. There were 595 distinct CIF files which had messages from validator. The 'cif_fix_values' script generated 417 messages about corrected misspelled values of enumerators to the log file. Some messages were generated by 'cif_filter' and some changes by the 'cif_filter' were done without messaging to the log file. The 'cif_fix_value' script corrected the enumerators of all data items presented in the file for the replacement of the misspelled values.	7012416.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7012416.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7012416.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7012416.cif