Crystallography Open Database

Information card for entry 4111175

Preview

Coordinates	4111175.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[LZn2Ca(MeOH)2](ClO4)2
Formula	C30 H34 Ca Cl2 N4 O20 Zn2
Calculated formula	C30 H34 Ca Cl2 N4 O20 Zn2
SMILES	c12C=[N]3OCCO[N]4=Cc5c([O]([Ca]6789%10(OCl(=O)(=O)=O)OCl(=O)(=O)=O)[Zn]34([O]6c1c(ccc2)[O]7C)[OH]C)c1[O]8[Zn]23([N](=Cc4c(c(ccc4)[O]9C)[O]3%10)OCCO[N]2=Cc1cc5)[OH]C
Title of publication	Helical Metallohost-Guest Complexes via Site-Selective Transmetalation of Homotrinuclear Complexes
Authors of publication	Shigehisa Akine; Takanori Taniguchi; Tatsuya Nabeshima
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	15765 - 15774
a	10.824 ± 0.004 Å
b	15.726 ± 0.006 Å
c	22.462 ± 0.009 Å
α	90°
β	92.693 ± 0.006°
γ	90°
Cell volume	3819 ± 3 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0434
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.0874
Weighted residual factors for all reflections included in the refinement	0.0899
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178882 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/11.	4111175.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111175.cif
60700	2012-06-18	cif/ Adding structures of 4111175 via cif-deposit CGI script.	4111175.cif