Crystallography Open Database

Information card for entry 7034794

Preview

Coordinates	7034794.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C180 H213 Cl8 Cu0.78 N37 O37 S8 Zn7.22
Calculated formula	C128 H96 Cl8 N24 O24 S8 Zn8
SMILES	[Zn]12345[N]6[N]([Zn]7(SC=6NC(=[O]2)c2ccccc2)SC2NC(=[O][Zn]689([N]=2[N]7=C(O6)COc2ccc(Cl)cc2)[N]2[N]([Zn]6(SC=2NC(=[O]8)c2ccccc2)SC2NC(=[O][Zn]78%10([N]=2[N]6=C(O7)COc2ccc(Cl)cc2)[N]2[N]([Zn]6(SC=2NC(=[O]8)c2ccccc2)SC2NC(=[O][Zn]78%11([N]=2[N]6=C(O7)COc2ccc(Cl)cc2)[N]2[N]([Zn]6(SC=2[N]=C(O8)c2ccccc2)SC(NC(=[O]4)c2ccccc2)=[N]1[N]6=C(O5)COc1ccc(Cl)cc1)=C(O%11)COc1ccc(Cl)cc1)c1ccccc1)=C(O%10)COc1ccc(Cl)cc1)c1ccccc1)=C(O9)COc1ccc(Cl)cc1)c1ccccc1)=C(O3)COc1ccc(Cl)cc1
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	18.852 ± 0.004 Å
b	19.026 ± 0.004 Å
c	31.163 ± 0.006 Å
α	96.31 ± 0.03°
β	101.99 ± 0.03°
γ	90.83 ± 0.03°
Cell volume	10859 ± 4 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1156
Residual factor for significantly intense reflections	0.0814
Weighted residual factors for significantly intense reflections	0.2225
Weighted residual factors for all reflections included in the refinement	0.2441
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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.	7034794.cif
138658	2015-06-07	cif/ Updating files of 7034794, 7034795, 7034796, 7034797 Original log message: Adding full bibliography for 7034794--7034797.cif.	7034794.cif
135854	2015-05-09	cif/ Adding structures of 7034794, 7034795, 7034796, 7034797 via cif-deposit CGI script.	7034794.cif