Crystallography Open Database

Information card for entry 4308871

Preview

Coordinates	4308871.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H80 Cl4 N4 O8 Zn4
Calculated formula	C48 H80 Cl4 N4 O8 Zn4
SMILES	c1[n]2c(C[O]34[Zn]52([OH]CCC(C)(C)C)([O]26Cc7cccc[n]7[Zn]32([OH]CCC(C)(C)C)(Cl)[O]23Cc7cccc[n]7[Zn]42([O]25Cc4cccc[n]4[Zn]632([OH]CCC(C)(C)C)Cl)([OH]CCC(C)(C)C)Cl)Cl)ccc1
Title of publication	Single-Molecule Magnets: High-Field Electron Paramagnetic Resonance Evaluation of the Single-Ion Zero-Field Interaction in a ZnII3NiII Complex
Authors of publication	En-Che Yang; Cem Kirman; Jon Lawrence; Lev N. Zakharov; Arnold L. Rheingold; Stephen Hill; David N. Hendrickson
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	3827 - 3836
a	12.9165 ± 0.0004 Å
b	12.9165 ± 0.0004 Å
c	35.038 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	5845.6 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.0233
Residual factor for significantly intense reflections	0.0214
Weighted residual factors for significantly intense reflections	0.0546
Weighted residual factors for all reflections included in the refinement	0.0554
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
179126 (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 4/30/88.	4308871.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4308871.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4308871.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.	4308871.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4308871.cif