Crystallography Open Database

Information card for entry 4305575

Preview

Coordinates	4305575.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C79 H91.3 Cl Cu2 Fe N16 O25.15
Calculated formula	C79 H74 Cl Cu2 Fe N16 O25.156
Title of publication	Trinuclear {M1}CN{M2}2 Complexes (M1= CrIII, FeIII, CoIII; M2= CuII, NiII, MnII). Are Single Molecule Magnets Predictable?
Authors of publication	Mihail Atanasov; Christoph Busche; Peter Comba; Fadi El Hallak; Bodo Martin; Gopalan Rajaraman; Joris van Slageren; Hubert Wadepohl
Journal of publication	Inorganic Chemistry
Year of publication	2008
Journal volume	47
Pages of publication	8112 - 8125
a	14.2806 ± 0.0007 Å
b	15.5932 ± 0.0008 Å
c	19.9964 ± 0.001 Å
α	95.695 ± 0.001°
β	96.713 ± 0.001°
γ	106.216 ± 0.001°
Cell volume	4205.5 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1254
Residual factor for significantly intense reflections	0.0838
Weighted residual factors for significantly intense reflections	0.2381
Weighted residual factors for all reflections included in the refinement	0.2645
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4305575.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4305575.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4305575.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	4305575.cif