Crystallography Open Database

Information card for entry 4343179

Preview

Coordinates	4343179.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H98 I2 N6 Ni2 O4 S2
Calculated formula	C51 H98 I2 N6 Ni2 O4 S2
Title of publication	Cavitands incorporating a lewis Acid dinickel chelate function as receptors for halide anions.
Authors of publication	Jeremies, Alexander; Lehmann, Ulrike; Gruschinski, Sina; Schleife, Frederik; Meyer, Michel; Matulis, Vitaly; Ivashkevich, Oleg A.; Handke, Marcel; Stein, Karolin; Kersting, Berthold
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	8
Pages of publication	3937 - 3950
a	10.976 ± 0.002 Å
b	20.089 ± 0.004 Å
c	27.435 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	6049 ± 2 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	7
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0764
Residual factor for significantly intense reflections	0.0536
Weighted residual factors for significantly intense reflections	0.1018
Weighted residual factors for all reflections included in the refinement	0.1105
Goodness-of-fit parameter for all reflections included in the refinement	1.105
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	4343179.cif
137929	2015-06-04	cif/ Adding structures of 4343179 via cif-deposit CGI script.	4343179.cif