Crystallography Open Database

Information card for entry 1519608

1519607 << 1519608 >> 1519609

Preview

Coordinates	1519608.cif

Structure parameters

Formula	C44 H46 Cl4 N16 Ni2 O21
Calculated formula	C44 H36 Cl4 N16 Ni2 O21
SMILES	c1cccc2c3cccc4C(N)=[N]5[N]6=C(c7cccc8c9cccc[n]9[Ni]9%106([n]78)[N](=C(c6cccc(c7cccc[n]%107)[n]96)N)[N]6=C(c7cccc8c9cccc[n]9[Ni]56([n]12)([n]34)[n]78)N)N.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.O.O.O.O.O
Title of publication	C44H46Cl4N16Ni2O21
Authors of publication	Matthews, Craig J.; Horton, Peter N.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2004
Pages of publication	989
a	25.809 ± 0.005 Å
b	11.899 ± 0.005 Å
c	17.357 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	5330 ± 3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.1288
Residual factor for significantly intense reflections	0.081
Weighted residual factors for significantly intense reflections	0.172
Weighted residual factors for all reflections included in the refinement	0.1905
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
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.	1519608.cif
136216	2015-05-13	cif/ Adding structures of 1519608 via cif-deposit CGI script.	1519608.cif