Crystallography Open Database

Information card for entry 7034796

Preview

Coordinates	7034796.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C158 H161.5 Cl8 Cu3.16 N31.5 O31.5 S8 Zn4.84
Calculated formula	C128 H94 Cl8 Cu8 N24 O24 S8
Title of publication	Mixed-metal metallocavitands: a new approach to tune their electrostatic potentials for controllable selectivity towards substituted benzene derivatives.
Authors of publication	Liu, Jian-Jun; Guan, Ying-Fang; Chen, Yong; Lin, Mei-Jin; Huang, Chang-Cang; Dai, Wen-Xin
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2015
Journal volume	44
Journal issue	20
Pages of publication	9370 - 9374
a	42.385 ± 0.009 Å
b	19.464 ± 0.004 Å
c	26.821 ± 0.005 Å
α	90°
β	118.36 ± 0.03°
γ	90°
Cell volume	19471 ± 9 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	8
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	0.1679
Residual factor for significantly intense reflections	0.14
Weighted residual factors for significantly intense reflections	0.4177
Weighted residual factors for all reflections included in the refinement	0.4532
Goodness-of-fit parameter for all reflections included in the refinement	1.238
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
176429 (current)	2016-02-13	cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary.	7034796.cif
138658	2015-06-07	cif/ Updating files of 7034794, 7034795, 7034796, 7034797 Original log message: Adding full bibliography for 7034794--7034797.cif.	7034796.cif
135854	2015-05-09	cif/ Adding structures of 7034794, 7034795, 7034796, 7034797 via cif-deposit CGI script.	7034796.cif