Crystallography Open Database

Information card for entry 4306367

Preview

Coordinates	4306367.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H72 Br2 Mn3 N24 O7 Zn2
Calculated formula	C45 H72 Br2 Mn3 N24 O7 Zn2
SMILES	C1=[N]2O[Mn]3456[N](=N#N)[Zn]7([N](=N#N)[Mn]892([N](=N#N)[Zn]([N]3=N#N)([N](=N#N)[Mn]2([N]7=N#N)([N](=Cc3c(cccc3)O2)O9)([O]58)O[N]4=Cc2c(cccc2)O6)Br)Oc2ccccc12)Br.C(C)[N+](CC)(CC)CC.C(C)[N+](CC)(CC)CC.C(C)[N+](CC)(CC)CC
Title of publication	Single-Molecule-Magnet Behavior and Spin Changes Affected by Crystal Packing Effects
Authors of publication	Patrick L. Feng; Changhyun Koo; John J. Henderson; Motohiro Nakano; Stephen Hill; Enrique del Barco; David N. Hendrickson
Journal of publication	Inorganic Chemistry
Year of publication	2008
Journal volume	47
Pages of publication	8610 - 8612
a	13.4023 ± 0.0017 Å
b	13.4023 ± 0.0017 Å
c	60.923 ± 0.008 Å
α	90°
β	90°
γ	120°
Cell volume	9477 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	161
Hermann-Mauguin space group symbol	R 3 c :H
Hall space group symbol	R 3 -2"c
Residual factor for all reflections	0.0237
Residual factor for significantly intense reflections	0.0218
Weighted residual factors for significantly intense reflections	0.0495
Weighted residual factors for all reflections included in the refinement	0.0504
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
179101 (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 4/30/63.	4306367.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4306367.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4306367.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.	4306367.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	4306367.cif