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C7H7ClN2, monoclinic, C1c1 (no. 9), a = 5.658(5) Å, b = 15.406(9) Å, c = 8.234(8) Å, β = 93.18(9)°, V = 716.6 Å3, Z = 4, Rgt(F) = 0.020, wRref(F2) = 0.052, T = 293 K.

The crystal structure of the new inorganic-organic hybrid compound [4-CH3C6H4CH2NH3]3[CdCl4] has been determined by single crystal X-ray diffraction. The compound crystallizes in the orthorhombic space group Pnma with lattice parameters a = 10.721(2), b = 33.986(6), c = 5.326(1) Å, β= 97.222(1)°, V = 1940.8(7) Å3, and Z = 4. The framework of the title compound is built upon layers parallel to (010) made up from corner-sharing CdCl6 octahedra. 4-Methylbenzylammonium cations are situated between the layers and connect them via an N-H… Cl hydrogen bonding network. The Cd atom is located on an inversion centre, and the coordination environment is described as distorted octahedral. Solid state 13C CP-MAS NMR spectroscopy is in agreement with the X-ray structure. DFT calculations allow the attribution of the carbon peaks to the independent crystallographic sites. Thermal analysis and infrared spectroscopy were also used to characterize the complex [ABSTRACT FROM AUTHOR]

The synthesis and structures of two new compounds with the general formula N(C 2 H 4 NH 3 ) 3 (H 2 TO 4 )(HTO 4 )·2H 2 O (T = P, As) are reported. They crystallize with triclinic unit cells and are isotropic. We determined the structure of phosphate salt. The following unit cell parameters were found: a = 9.886(4), b = 9.308(2), c = 10.140(3) Å, a = 109.38(2), ß = 108.83(3), ? = 74.40(3)°, V = 819.2(5) Å 3 , and ? cal. = 1.537 g · cm -3 . The crystal structure was solved with a final R = 0.042 for 3748 with I > 3s I). The space group is P-1 and Z = 2. The atomic arrangement can be described as a three-dimensional network of hydrogen bonds made up from H n PO 4 3- n (n = 1, 2) anions and H 2 O molecules between which are trapped the tris(2-ammoniumethyl)amine cations. Solid-state 13 C and 31 P MAS-NMR spectroscopies are in agreement with X-ray structure. Ab initio calculations allow the attribution of the phosphorus signals to the independent crystallographic sites. [ABSTRACT FROM AUTHOR]

Abstract: A new crystal of 2-amino-3-methylpyridinium dihydrogenomonoarsenate has been prepared and characterized by X-ray crystallography, thermal analysis and spectroscopic studies. This compound crystallizes in the triclinic space group with a =7.2689 (2)Å, b =8.0975 (2)Å, c =8.3969 (4)Å, α =77.09 (3)°, β =79.20 (3)°, γ =88.16 (2)°, V =473.19 (3)Å3, Z =2. The crystal structure was solved and refined to R =0.027 with 3375 independent reflections. The atomic arrangement can be described as (H2AsO4 −) n polymeric chains anchoring the 2-amino-3-methylpyridinium cations through short hydrogen bonds. All the ring atoms of the organic entity are coplanar. The exocyclic N atom is an electron receiving center, which is consistent with features of imino resonance evidenced by bond lengths and angles. Solid-state 13C and 15N CP-MAS-NMR spectroscopies are in agreement with the X-ray structure. Ab initio calculations allow the attribution of carbons and nitrogen to the independent crystallographic sites. [Copyright &y& Elsevier]

The chemical preparation, crystal structure and spectroscopic characterization of the novel noncentrosymmetric (S)nicotiniumtrichloridozincate monohydrate complex are reported. The atomic arrangement can be described as built up by chains of ZnNCl 3 tetrahedra and water molecules, interconnected via O–H…Cl hydrogen bonds. The organic entities are inserted between these chains through C–H…Cl and N–H…Cl hydrogen bonds. The 3D Hirshfeld surfaces and the associated 2D fingerprint plots were investigated for intermolecular interactions. 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. [ABSTRACT FROM AUTHOR]