Crystallography Open Database

Information card for entry 7114293

Preview

Coordinates	7114293.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C78 H86 Cl6 N12 O24 Zn4
Calculated formula	C78 H86 Cl6 N12 O24 Zn4
SMILES	[Zn]1234[O]5[Zn]678Oc9c(O6)c(Cl)c6O[Zn]%10%11([O]%12[Zn]%13%14(Oc%15c(Cl)c(O2)c(O1)c(Cl)c%15O%13)[N]1(CCOCCOCCOCC[N]3(Cc2c5c(cc(C)c2)C[N]7(CCOCCOCCOCC[N]%10(Cc2cc(cc(C1)c%122)C)Cc1[n]%11cccc1)Cc1[n]8cccc1)Cc1[n]4cccc1)Cc1[n]%14cccc1)Oc6c9Cl.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].N#CC.N#CC.N#CC.N#CC
Title of publication	Insertion of a strongly π‒π stacked chloranilate pair into an M4 arrangement preorganized within a large macrocyclic ligand (M = Zn2+ and Cu2+)Electronic supplementary information (ESI) available: Fig S1: variable-temperature EPR spectra. See http://www.rsc.org/suppdata/cc/b2/b202529a/
Authors of publication	Yoshino, Atsushi; Matsudaira, Hideo; Asato, Eiji; Koikawa, Masayuki; Shiga, Takuya; Ohba, Masaaki; Okawa, Hisashi
Journal of publication	Chemical Communications
Year of publication	2002
Journal issue	12
Pages of publication	1258
a	17.744 ± 0.002 Å
b	19.093 ± 0.002 Å
c	15.701 ± 0.002 Å
α	113.796 ± 0.005°
β	96.578 ± 0.004°
γ	102.17 ± 0.005°
Cell volume	4637.7 ± 1 Å³
Cell temperature	223.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.06
Weighted residual factors for all reflections included in the refinement	0.117
Goodness-of-fit parameter for all reflections included in the refinement	1.891
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7114293.cif
116664	2014-06-13	cif/ Adding structures of 7114293 via cif-deposit CGI script.	7114293.cif