Crystallography Open Database

Information card for entry 7115224

Preview

Coordinates	7115224.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37.25 H65 N4 Ni O11.75 S
Calculated formula	C34 H50 N4 Ni O8 S
SMILES	[Ni]123Oc4c(cc(cc4C=[N]1CC[N]3=Cc1c(c(cc(c1)C(C)(C)C)C[NH+]1CCOCC1)O2)C(C)(C)C)C[NH+]1CCOCC1.S(=O)(=O)([O-])[O-]
Title of publication	Ditopic ligands for the simultaneous solvent extraction of cations and anions
Authors of publication	White, David J.; Laing, Norman; Miller, Hamish; Parsons, Simon; Tasker, Peter A.; Coles, Simon
Journal of publication	Chemical Communications
Year of publication	1999
Journal issue	20
Pages of publication	2077
a	18.9754 ± 0.0004 Å
b	12.8666 ± 0.0003 Å
c	19.7197 ± 0.0004 Å
α	90°
β	118.571 ± 0.001°
γ	90°
Cell volume	4228.25 ± 0.16 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.0736
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for significantly intense reflections	0.1358
Weighted residual factors for all reflections included in the refinement	0.1457
Goodness-of-fit parameter for all reflections included in the refinement	1.084
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.	7115224.cif
180266	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/52.	7115224.cif
120149	2014-07-12	cif/ Adding structures of 7115224 via cif-deposit CGI script.	7115224.cif