Crystallography Open Database

Information card for entry 7012358

Preview

Coordinates	7012358.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H92 Ag2 N14 O16 S4
Calculated formula	C48 H92 Ag2 N14 O16 S4
SMILES	[Ag]12345[S]67[Ag]89%10([N](CC[N]%10(CC6)CC(=O)NC(=O)NC(C)(C)C)(CC[S]8CCOCC7)CC(=[O]9)NC(=O)NC(C)(C)C)[S]62CCOCC[S]1CC[N]4(CC[N]3(CC6)CC(=O)NC(=O)NC(C)(C)C)CC(=[O]5)NC(=O)NC(C)(C)C.O=N(=O)[O-].N(=O)(=O)[O-]
Title of publication	Anion effects in selective bifunctional metal salt extractants based on aza-thioether macrocycles: co-operative cation‒anion binding?
Authors of publication	Mark W. Glenny; Alexander J. Blake; Claire Wilson; Martin Schröder
Journal of publication	Dalton Trans.
Year of publication	2003
Journal issue	10
Pages of publication	1941 - 1951
a	12.8639 ± 0.0003 Å
b	15.5509 ± 0.0004 Å
c	17.1342 ± 0.0007 Å
α	93.6089 ± 0.0012°
β	96.4705 ± 0.0012°
γ	110.997 ± 0.0016°
Cell volume	3159.85 ± 0.17 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1336
Residual factor for significantly intense reflections	0.0539
Weighted residual factors for significantly intense reflections	0.0959
Weighted residual factors for all reflections included in the refinement	0.12
Goodness-of-fit parameter for all reflections included in the refinement	0.982
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
211332 (current)	2018-10-05	cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter.	7012358.cif
179827	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 7/01/23.	7012358.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	7012358.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7012358.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7012358.cif
31985	2012-01-04	cif/ Canging data item '_diffrn_standards_decay_% none' to '_diffrn_standards_decay_% 0'.	7012358.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.	7012358.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7012358.cif