Crystallography Open Database

Information card for entry 1519566

1519565 << 1519566 >> 1519567

Preview

Coordinates	1519566.cif

Structure parameters

Formula	C74 H52 Cl3 N17 Ni4 O22
Calculated formula	C74 H52 Cl3 N17 Ni4 O22
SMILES	[Ni]12345[N](=Cc6c(cccc6)O1)N=C1c6cccc7c8cccc[n]8[Ni]89([n]67)([O]21)[N](=Cc1c(cccc1)O8)N1[Ni]267([n]8c(C%10=N[N]%11[Ni]%12%13(Oc%14ccccc%14C=%11)([O]6%10)N(C(c6cccc(c%10cccc[n]%13%10)[n]%126)=[O]5)[N]3=Cc3c(cccc3)O4)cccc8c3cccc[n]23)[n]2c(C1=[O]9)cccc2c1cccc[n]71.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.C(#N)C.O.O
Title of publication	C74H52Cl3N17Ni4O22
Authors of publication	Matthews, Craig J.; Horton, Peter N.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2003
Pages of publication	974
a	17.5385 ± 0.0002 Å
b	23.9347 ± 0.0003 Å
c	19.7227 ± 0.0003 Å
α	90°
β	93.973 ± 0.001°
γ	90°
Cell volume	8259.27 ± 0.19 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1201
Residual factor for significantly intense reflections	0.0762
Weighted residual factors for significantly intense reflections	0.1911
Weighted residual factors for all reflections included in the refinement	0.2125
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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.	1519566.cif
136172	2015-05-13	cif/ Adding structures of 1519566 via cif-deposit CGI script.	1519566.cif