Crystallography Open Database

Information card for entry 7011970

7011969 << 7011970 >> 7011971

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Coordinates	7011970.cif
Original paper (by DOI)	HTML
External links	ChemSpider

Structure parameters

Formula	C19 H23 N S4
Calculated formula	C19 H23 N S4
SMILES	C1SCCSCc2ccccc2CSCCSCc2cccc1n2
Title of publication	A new NS4 quinquedentate macrocyclic ligand: synthesis, structure and properties of its Ni(ii), Pd(ii), Pt(ii), Cu(ii), Cu(i) and Ag(i) complexesPresented at ISMC-2001 held in Fukuoka, Japan from July 15‒20, 2001.Electronic supplementary information (ESI) available: synthetic scheme for macrocyclic complexes 12‒17; views of 12, 15 and 16; cyclic voltammograms of 13 and 14. See http://www.rsc.org/suppdata/dt/b2/b206182a/
Authors of publication	Vetrichelvan, Muthalagu; Lai, Yee-Hing; Fun Mok, Kum
Journal of publication	Dalton Transactions
Year of publication	2003
Journal issue	3
Pages of publication	295
a	18.2741 ± 0.0007 Å
b	4.7815 ± 0.0002 Å
c	22.8791 ± 0.0009 Å
α	90°
β	97.884 ± 0.001°
γ	90°
Cell volume	1980.22 ± 0.14 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0844
Residual factor for significantly intense reflections	0.049
Weighted residual factors for all reflections	0.1331
Weighted residual factors for significantly intense reflections	0.1012
Goodness-of-fit parameter for all reflections	1.033
Goodness-of-fit parameter for significantly intense reflections	1.065
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
202017 (current)	2017-10-14	cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	7011970.cif
179823	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 7/01/19.	7011970.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.	7011970.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7011970.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7011970.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7011970.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7011970.cif