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Chemical preparation and x-ray characterization of a new compound hexaaqua-1,3-diammoniumpropane cobalt(II) nitrate, Co(H2O)6 [C3H12N2] (NO3)4 are reported. This mixed organo-mineral compound crystallizes in the orthorhombic system with Cmcm space group. The unit cell dimensions are: a = 10.795(7), b = 11.969(4), c = 14.685(5) Å, Z = 4 and V = 1897.5(12) Å3. The structure was solved using the direct method and refined to reliability R-factor of 0.036 using 2554 independent reflections. In this atomic arrangement the different species built a three-dimensional network. [ABSTRACT FROM AUTHOR]

Chemical preparation and x-ray characterization of a new compound hexaaqua-1,3-diammoniumpropane cobalt(II) nitrate, Co(H2O)6 [C3H12N2] (NO3)4 are reported. This mixed organo-mineral compound crystallizes in the orthorhombic system with Cmcm space group. The unit cell dimensions are: a = 10.795(7), b = 11.969(4), c = 14.685(5) Å, Z = 4 and V = 1897.5(12) Å3. The structure was solved using the direct method and refined to reliability R-factor of 0.036 using 2554 independent reflections. In this atomic arrangement the different species built a three-dimensional network. [ABSTRACT FROM AUTHOR]

The physicochemical properties of a new organic cyclohexaphosphate, [5-Cl-2,4-(OCH3)2C6H2-NH3]6P6O18·4H2O, are discussed on the basis of an X-ray crystal structure investigation. This compound crystallizes in the monoclinic space group C2/c, with cell parameters a = 37.987(7) Å, b = 13.125(4) Å, c = 14.331(5) Å, β = 98.21(3)°, Z = 4, V = 7072(3) Å3. Its crystal structure is determined and refined to a final R = 0.058 for 5223 independent reflections. The atomic arrangement can be described as a layer organization built up by P6O18 ring anions and water molecules. Between these layers, the organic groups are located that form hydrogen bonds with oxygen atoms of P6O18 rings and water molecules. Intermolecular π-π stacking interactions between two neighboring organic cation rings help to establish the crystal packing. Solid 31P MAS-NMR spectroscopy is in agreement with X-ray structure. Ab initio calculations allow the attribution of the three phosphorus signals to the independent crystallographic sites. This compound is also characterized by thermal analysis and IR spectroscopy. Supplemental materials are available for this article. Go to the publisher's online edition of Phosphorus, Sulfur, and Silicon and the Related Elements to view the free supplemental file. [ABSTRACT FROM AUTHOR]

Physicochemical properties of a new dihydrogenmonophosphate [2-NH2-6-CH3-C4H3N2O]2(H2PO4)2 are described on the basis of X-ray crystal structure investigation. This compound crystallizes in the triclinic space group P-1. The unit cell parameters are: a = 7.667(3) Å, b = 8.204(5) Å, c = 14.761(6) Å, α = 98.85(4)°, β = 99.23(3)°, γ = 90.50(4)°, V = 905.0 Å3, and Z = 2. The crystal structure was solved and refined to R = 0.037, using 4351 independent reflections. The atomic arrangement of this compound is built up by (H2PO4)nn - chains. Each chain aggregates with organic molecules to form an open framework architecture through hydrogen bond interactions. The structure includes four types of hydrogen bonds. The first one, O─H─O, links the H2PO4 groups to form (H2PO4)nn - infinite inorganic chains parallel to the a axis. The three other types, O─H─O(carbonylic), N─H─O(carbonylic), and N─H─O, assemble the inorganic chains so as to build up a three-dimensional arrangement. This compound has also been investigated by IR, and solid-state 13C and 31P MAS NMR spectroscopies combined to ab initio calculations. [ABSTRACT FROM AUTHOR]

Physicochemical properties of a new organic cation triphosphate, [2,3-(CH3)2C6H3 NH3]4HP3O10.2H2O, are discussed on the basis of X-ray crystal structure investigation. This compound crystallizes in a triclinic unit cell P1 with the parameters: a = 11.963(6) Å, b = 9.858(6) Å, c = 16.205(7) Å, α = 95.50(4)°, β = 95.21(4)°, γ = 89.07(4)°, V = 1894.4(16) Å3, Z = 2, and Dx = 1.365 g.cm- 3. Crystal structure has been solved and refined to R = 0.074 using 3766 independent reflections. In this atomic arrangement, layers built by HP3O104 - groups are developed in (a, b) planes at z = 1/2. Between these layers the 2,3-dimethylphenylammonium entities are located, which form hydrogen bonds with some external atoms of the phosphoric groups. A characterization of this compound by solid-state 13C and 31P MAS NMR, IR spectroscopy and thermal analysis is also reported. [ABSTRACT FROM AUTHOR]

A new adduct 4-benzyl piperidinium dihydrogenphosphate monophosphoric acid [C 12 H 16 NH 2 ] 2 (H 2 PO 4 ) 2 H 3 PO 4 , has been prepared and analyzed by X-ray diffraction. This adduct compound cristallizes in the monoclinic system, with the acentric space group P2 1 and the following unit-cell parameters: a = 13.103(3), b = 8.737(4), c = 13.620(3) Å, β = 92.38(2)°, Z = 2, and V = 1557.8(7) Å[3]. The crystal structure has been solved and refined to R = 0.059 and R (w) = 0.069 using 3306 independent reflections. Its structure can be described as inorganic layers of H 3 PO 4 and H 2 PO 4 - entities separated by organic molecules. In this atomic arrangement, H-bonds between the different species play an important role in the tridimensionnel network cohesion. Solid-state 13 C and 31 P MAS NMR spectroscopies are in agreement with the X-ray structure. Ab initio calculations allow the attribution of phosphorus and carbon signals to the independent crystallographic sites and to the various atoms of the organic groups. [ABSTRACT FROM AUTHOR]

The chemical preparation, crystal structure, Hirshfeld surface analysis and spectroscopic characterization of the novel cadmium (II) 4-hydroxy-1-methylpiperidine complex, Cd 4 Cl 10 (C 6 H 14 NO) 2 ·2H 2 O, have been reported. The atomic arrangement can be described as built up by an anionic framework, formed by edge sharing CdCl 6 and CdCl 5 O octahedral linear chains spreading along the a -axis. These chains are interconnected by water molecules via O–H⋯Cl and O–H⋯O hydrogen bonds to form layers parallel to (011) plane. The organic cations are inserted between layers through C–H⋯Cl hydrogen bonds. Investigation of intermolecular interactions and crystal packing via Hirshfeld surface analysis reveals that the H C ⋯Cl and H C ⋯H C intermolecular interactions are the most abundant contacts of the organic cation in the crystal packing. The statistical analysis of crystal contacts reveals the driving forces in the packing formation. The 13 C and 15 N CP-MAS NMR spectra are in agreement with the X-ray structure. The vibrational absorption bands were identified by infrared spectroscopy. DFT calculations allowed the attribution of the NMR peaks and of the IR bands. [ABSTRACT FROM AUTHOR]