Crystallography Open Database

Information card for entry 4111177

Preview

Coordinates	4111177.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	LZn2Ba(Et2O)(CHCl3)0.5(H2O)1.5
Formula	C36.5 H45.5 Ba Cl1.5 N4 O16.5 Zn2
Calculated formula	C36.5 H42.5 Ba Cl1.5 N4 O16.5 Zn2
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	13.1572 ± 0.0005 Å
b	13.8486 ± 0.0012 Å
c	15.78 ± 0.0009 Å
α	110.13 ± 0.003°
β	105.072 ± 0.003°
γ	106.476 ± 0.003°
Cell volume	2375.8 ± 0.3 Å³
Cell temperature	180 K
Ambient diffraction temperature	180 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	0.0871
Residual factor for significantly intense reflections	0.0747
Weighted residual factors for significantly intense reflections	0.1928
Weighted residual factors for all reflections included in the refinement	0.2014
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4111177.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111177.cif
60702	2012-06-18	cif/ Adding structures of 4111177 via cif-deposit CGI script.	4111177.cif