Crystallography Open Database

Information card for entry 4336433

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Coordinates	4336433.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H44 Cl4 Cu4 N4 O14
Calculated formula	C32 H44 Cl4 Cu4 N4 O14
SMILES	c12c(C[O]34[Cu]56(O1)([Cu]173(Cl)Oc3c(C)[nH+]cc(c3C[O]51[Cu]13([O]56Cc6c(c(C)[nH+]cc6CO)O[Cu]45([OH2])[O]71Cc1c(c(C)[nH+]cc1CO)O3)Cl)CO)[OH2])c(CO)c[nH+]c2C.[Cl-].[Cl-]
Title of publication	Cubane-Type CuII4 and MnII2MnIII2 Complexes Based on Pyridoxine: A Versatile Ligand for Metal Assembling
Authors of publication	Nadia Marino; Donatella Armentano; Teresa F. Mastropietro; Miguel Julve; Giovanni De Munno; José Martínez-Lillo
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	11934 - 11943
a	31.315 ± 0.002 Å
b	13.7554 ± 0.0008 Å
c	17.9847 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	7746.9 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0453
Residual factor for significantly intense reflections	0.0343
Weighted residual factors for significantly intense reflections	0.0805
Weighted residual factors for all reflections included in the refinement	0.0854
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
179467 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/64.	4336433.cif
102425	2014-02-20	cif/ Adding structures of 4336433 via cif-deposit CGI script.	4336433.cif