Crystallography Open Database

Information card for entry 4306509

Preview

Coordinates	4306509.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C96 H160 Cl12 N12 O14 Zn6
Calculated formula	C96 H156 Cl12 N12 O14 Zn6
SMILES	CC1=CC(C)=[O][Zn](Cl)([O]=C(C=C(N[C@@H]2CCCC[C@H]2NC(C)=CC(C)=[O][Zn]([O]=C(C=C(N[C@@H]2[C@@H](NC(C)=CC(C)=[O][Zn]([O]=C(C=C(N[C@@H]3CCCC[C@H]3NC(C)=CC(C)=[O][Zn]([O]=C(C=C(N[C@@H]3[C@@H](NC(C)=CC(C)=[O][Zn]([O]=C(C=C(N[C@@H]4CCCC[C@H]4NC(C)=CC(C)=[O][Zn]([O]=C(C=C(N[C@@H]4[C@@H](N1)CCCC4)C)C)(Cl)Cl)C)C)(Cl)Cl)CCCC3)C)C)(Cl)Cl)C)C)(Cl)Cl)CCCC2)C)C)(Cl)Cl)C)C)Cl.O.O
Title of publication	Four Zinc(II) Helical Coordination Polymers and 78-Membered Six-Node Zinc Metallacycle Assembled from Diastereopure N,N'-Bis(acetylacetone)cyclohexanediimine
Authors of publication	Bi-Xue Zhu; Qi-Long Zhang; Yun-Qian Zhang; Tao Zhu; Jack K. Clegg; Leonard F. Lindoy; Gang Wei
Journal of publication	Inorganic Chemistry
Year of publication	2008
Journal volume	47
Pages of publication	10053 - 10061
a	24.2216 ± 0.0008 Å
b	24.2216 ± 0.0008 Å
c	18.5242 ± 0.0012 Å
α	90°
β	90°
γ	120°
Cell volume	9411.9 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0674
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.1265
Weighted residual factors for all reflections included in the refinement	0.1367
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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
179103 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/65.	4306509.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4306509.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4306509.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4306509.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	4306509.cif