Crystallography Open Database

Information card for entry 4311330

Preview

Coordinates	4311330.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H80 Cl6 N6 O2 Zn3
Calculated formula	C66 H78 Cl6 N6 O2 Zn3
SMILES	[Zn]1(Cl)([n]2c(CCc3c(c(c(c(c3CC)CCc3[n](cccc3)[Zn](Cl)(Cl)[n]3c(CCc4c(c(c(c(c4CC)CCc4ncccc4)CC)CCc4[n]([Zn](Cl)(Cl)[n]5c(CCc6c(c(c(c(c6CC)CCc6ncccc6)CC)CCc6[n]([Zn]([n]7c(CCc8c(c(c(c(c8CC)CCc8[n]1cccc8)CC)CCc1[n]([Zn](Cl)Cl)cccc1)CC)cccc7)(Cl)Cl)cccc6)CC)cccc5)cccc4)CC)cccc3)CC)CCc1[n]([Zn](Cl)Cl)cccc1)CC)cccc2)Cl.O.O.O.O
Title of publication	Supramolecular and Coordination Polymer Complexes Supported by a Tripodal Tripyridine Ligand Containing a 1,3,5-Triethylbenzene Spacer
Authors of publication	Hiromi Ohi; Yoshimitsu Tachi; Shinobu Itoh
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	4561 - 4563
a	19.541 ± 0.008 Å
b	9.38 ± 0.004 Å
c	22.99 ± 0.009 Å
α	90°
β	112.74 ± 0.02°
γ	90°
Cell volume	3886 ± 3 Å³
Cell temperature	161.1 K
Number of distinct elements	6
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for significantly intense reflections	0.068
Weighted residual factors for all reflections included in the refinement	0.094
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
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.	4311330.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4311330.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4311330.cif
2825	2010-11-12	../uploads/cif-deposit/cod/cif Adding structures of 4311330 via cif-deposit CGI script.	4311330.cif