Crystallography Open Database

Information card for entry 1519734

1519733 << 1519734 >> 1519735

Preview

Coordinates	1519734.cif

Structure parameters

Formula	C68 H52 Cl6 Cr2 N24 O30 Zn2
Calculated formula	C68 H48 Cl6 Cr2 N24 O30 Zn2
SMILES	[Zn]12([O]3[Cr]456([O]7[Zn]89%10([O]%11[Cr]%12([n]%13ccccc%13c%13[n]%12c(ccc%13)C%11=N[N]9=C(N)c9[n]%10cccc9)[n]9ccccc9)[N](N=C7c7[n]4c(c4[n]5cccc4)ccc7)=C(N)c4[n]8cccc4)[n]4c(cccc4C3=N[N]1=C(N)c1[n]2cccc1)c1[n]6cccc1)[n]1ccccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.O
Title of publication	C68H52Cl6Cr2N24O30Zn2
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	978
a	14.146 ± 0.005 Å
b	15.602 ± 0.005 Å
c	20.484 ± 0.005 Å
α	81.484 ± 0.005°
β	71.672 ± 0.005°
γ	71.901 ± 0.005°
Cell volume	4073 ± 2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.189
Residual factor for significantly intense reflections	0.1425
Weighted residual factors for significantly intense reflections	0.4083
Weighted residual factors for all reflections included in the refinement	0.4307
Goodness-of-fit parameter for all reflections included in the refinement	1.606
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.	1519734.cif
136953	2015-05-19	cif/ Adding structures of 1519734 via cif-deposit CGI script.	1519734.cif