cRy: a crystallographic toolbox in R

Inorganic Chemistry, 2010

This Communication describes the synthesis, crystal structure, and magnetic properties of a unique decanuclear copper complex of a tripodal adenine ligand built around a phenyl ring core. This complex comprises two μ 4-oxo tetranuclear copper(II) units of the type Cu 4 OCl 6 L 4 , bridged together by two pentacoordinated copper centers. Variable-temperature magnetic susceptibility data reveal the possibility of interaction between copper sites.

Journal of Inorganic Biochemistry, 2019

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Inorganic Chemistry, 2004

The reaction of nucleobases (adenine or purine) with a metallic salt in the presence of potassium oxalate in an aqueous solution yields one-dimensional complexes of formulas [M(µ-ox)(H 2 O)(pur)] n (pur ) purine, ox ) oxalato ligand (2-); M ) Cu(II) [1], Co(II) [2], and Zn(II) [3]), [Co(µ-ox)(H 2 O)(pur) 0.76 (ade) 0.24 ] n (4) and {[M(µ-ox)(H 2 O)-(ade)]‚2(ade)‚(H 2 O)} n (ade ) adenine; M ) Co(II) [5] and Zn(II) [6]

Crystal Growth & Design, 2014

The reactions of sodium malonate with Co II , Cu II , or Zn II salts in the presence of adenine afforded the compounds [Co(7H-ade-N9) 2 (H 2 O) 4 ][Co(κ 2 -mal)(H 2 O) 2 ]·4H 2 O (1), ∞ 1 [Cu(μ-mal)(7H-ade-N9)(μ 2 -H 2 O)] (2), and [Zn 2 (μ-mal) 2 (μ-7H-ade-N3,N9) 2 (H 2 O) 2 ]·2H 2 O

Inorganica Chimica Acta, 2009

We report the synthesis, solid state structural characterization and direct surface patterning of two adenine-copper(I) complexes. The ligand, 9-allyladenine, exhibits Cu(I) coordination via an N3-M-N7 mode by invoking participation from an allylic double bond and acetonitrile solvent molecule to result in an EPR silent complex. Detailed crystal structure studies of the coordination polymer thus formed were followed by NMR to ascertain the Cu(I)-olefin interaction occurring via an allylic substituent at the N9 position. On air exposure, acetonitrile molecule was substituted by a water molecule affording a unique example of a water-bound Cu(I) complex. Direct deposition of these complexes on graphite surface resulted in a pattern which could be readily correlated to the crystal structure.

Dalton Transactions, 2006

The synthesis, crystal structure and variable-temperature magnetic measurements of the compounds [Mn(l-ox)(H 2 O)(7H-pur-jN 9 )] n (1), {[Mn(l-ox)(H 2 O) 2 ]·(7H-ade)·(H 2 O)} n (2) and { [Cu(l-ox)(H 2 O)-(7H-ade-jN 9 )][Cu(l-ox)(l-H 2 O)(7H-ade-jN 9 )]·∼10/3H 2 O} n (3), (where ox: oxalato dianion, pur: purine, and ade: adenine) are reported. Compounds 1 and 2 contain one-dimensional chains in which manganese(II) atoms are bridged by bis-bidentate oxalato ligands. The distorted octahedral geometry around each metal centre is completed in compound 1 by one water molecule and the imidazole N9 donor site of the purine ligand, which is a rare example of direct binding between the Mn(II) ion and the N donor site of an isolated nucleobase. Unlike 1, the adenine moiety in compound 2 is not bonded to manganese atoms and the metal coordination polyhedron is filled by two water molecules in a cis-arrangement. Its crystal building is constructed from p-stacked layers of Watson-Crick hydrogen-bonded adenine · · · (H 2 O) 2 · · · adenine aggregates and zig-zag Mn(II)-oxalato chains held together by means of a strong network of hydrogen bonding interactions. The nucleobase exists in the lattice as the 7H-adenine tautomer which represents an unprecedented solid-state characterization of this minor tautomer as free molecule (without metal coordination) stabilized through non-covalent interactions. Compound 3 consists of two slightly different [Cu(ox)(H 2 O)(7H-ade-jN 9 )] units in which the nucleobase coordinates through the imidazole N9 atom. The planar complex entities are parallel stacked and joined by means of long Cu-O bonds involving oxygen atoms from the oxalato and the aqua ligands, giving one-dimensional chains with a [4 + 1] square-planar pyramidal and a [4 + 2] octahedral coordination around the metal centre, respectively. Self-assembled process of compound 3 is further driven by an in-plane network of hydrogen bonding interactions to generate a porous 3D structure containing parallel channels filled by guest water molecules. Variable-temperature magnetic susceptibility measurements of all the complexes show the occurrence of antiferromagnetic interactions between the paramagnetic centres. DFT calculations have been performed to check the influence of packing in the stability of the 7H-amino tautomer of 2 and in the complex geometry of 3.

Journal of Chemical Crystallography, 2009

Metal complexes of divalent copper (1-2), cobalt (3), and nickel (4) with mixed ligands acetylacetone (acac) and adenine were prepared and characterized by IR, mass spectra, elemental and thermal analysis. The X-ray crystal structures of {[Cu(acac) 2 (adenine)]ÁEtOH} complex (1) and {[Cu(acac) 2 (adenine)]ÁDMFÁH 2 O} (2) were determined. Compound (1) crystallizes in the triclinic space group P -1 with a = 7.547 Å , b = 7.828(3) Å , c = 17.791(6) Å , a = 79.538(6)°, b = 82.240(7)°, c = 86.010 (6)°, V = 1023.1(6) Å 3 , and Z = 2. Complex (1) forms a hydrogen bonded 2:2 complex {[Cu(acac) 2 (adenine)] 2 : [EtOH] 2 } arranged in bilayers. Complex (2) crystallizes in the triclinic space group P -1 with a = 7.828(2) Å , b = 8.095(2) Å , c = 16.995(5) Å , a = 78.508(5)°, b = 84.949(5)°, c = 89.285(5)°, V = 1051.2(5) Å 3 , and Z = 2.