The crystalline solids 4-bromobenzamide (bbm) and its two new cocrystals with phenylacetic acid and 2,3-dibromosuccinic acid are featured through using the XRD analysis, IR, mp, and elemental analysis. Although the structure of the bbm is reported, we redetermine its crystal structure in order to make some comparison in the geometric parameters between bbm and its cocrystals discussed in the following text. The bbm (1) applies the monoclinic, space group P2(1)/c, with a = 4.9735(4) & Aring;, b = 5.4545(5) & Aring;, c = 28.178(3) & Aring;, beta = 93.6180(10)degrees, V = 762.90(12) & Aring;3, Z = 4. Cocrystal (2) crystallizes into the triclinic, space group , with a = 5.6582(4) & Aring;, b = 10.1682(8) & Aring;, c = 12.9486(9) & Aring;, alpha = 102.781(2)degrees, beta = 94.8340(10)degrees, gamma = 92.3000(10)degrees, V = 722.61(9) & Aring;3, Z = 2. Cocrystal (3) belongs to the monoclinic, space group P2(1)/c, with a = 8.8220(7) & Aring;, b = 9.2241(8) & Aring;, c = 13.7529(11) & Aring;, beta = 92.6640(10)degrees, V = 1117.93(16) & Aring;3, Z = 4. All of the three compounds 1-3 set up the multiple N-H & ctdot;O H-bonds together with the other non-covalent linkages. Apart from the conventional H-bonds, the secondary linkages of the CH-O, CH-Br, Br-O, and Br-Br also show the essential roles in the spatial expansion. The role of these non-covalent linkages in the crystal packing is assured. Study by the Hirshfeld surface analysis (HSA) supplies the extra views into the nature of the various short contacts in the crystal structures. The synthons within these assemblies are analyzed. On account of the synergism of the conventional H-bonds and the various non-covalent contacts, they exhibited the 1D and 3D motifs. In conclusion, we have demonstrated that the high dimensional supramolecules can be manufactured by the collective non-covalent connections.
Coordination compounds (H3O)2(L-phenH)2[Bi2Br10]& centerdot;2CH3CN (1) and (L-ornH2)[BiBr5]& centerdot;CH3CN (2) (L-phenH is protonated phenylalanine, L-ornH2 is protonated ornithine) are synthesized. The structures of the compounds are determined by single crystal X-ray diffraction. The structural features of the obtained compounds are considered.
A new complex, [Zn2Cl4L]& centerdot;MeCN, is prepared using an optically active ligand L containing two dipinodiazafluorene fragments connected by a =N-Ph-N= diimine linker. In the binuclear complex [Zn2Cl4L], ligand L binds two ZnCl2 units where Zn atoms occur in a distorted tetrahedral N2Cl2 environment (seesaw configuration). The geometry, electronic structure, and optical properties of the complex are studied by the density functional theory method. Experimental absorption and diffuse reflectance spectra of [Zn2Cl4L]& centerdot;MeCN reveal electronic transitions in the 230-600 nm range and agree with the results of quantum chemical calculations.
A series of heterometallic tetrahedral cluster complexes with the general formula [{Re4-xMxS4}(CN)12]n- (M = Mo, W; x = 2, 3) is prepared by the interaction of ReI3 with molybdenum(VI) or tungsten(VI) trioxides MO3, elemental sulfur, and KCN at moderately high temperatures. The composition and structure of all the complexes is studied by single-crystal XRD and high-resolution mass spectrometry. It is shown that varying the stoichiometry of the reaction mixture in reaction with MoO3 yields [{ReMo3S4}(CN)12]7- and [{Re2Mo2S4}(CN)12]6- cluster anions as individual compounds, whereas compounds based on [{ReW3S4}(CN)12]7- and [{Re2W2S4}(CN)12]6- anions are formed simultaneously independently of initial ReI3/WO3 ratios. Nevertheless, these compounds are of great interest as rare examples of heterometallic rhenium and tungsten clusters.
A new copper(II) carboxylate-bipyridine complex, bis(4-methylbenzoato-kappa 2 O,O ')(4,4 '-dimethyl-2,2 '-bipyridine-kappa 2 N,N ')copper(II), [Cu(4-mba)2(dmbpy)] (4-mba = 4-methylbenzoate; dmbpy = 4,4 '-dimethyl-2,2 '-bipyridine), is synthesized and structurally characterized by single crystal X-ray diffraction, which revealed a distorted octahedral coordination geometry. Intermolecular interactions are investigated using Hirshfeld surface analysis and two-dimensional fingerprint plots, which demonstrated the contributions of hydrogen bonding, C-H & ctdot;pi, and pi & ctdot;pi stacking interactions to the crystal packing. Density functional theory calculations at the B3LYP/LANL2DZ level are performed to optimize the molecular structure. Frontier molecular orbital, molecular electrostatic potential, and reduced density gradient analyses are used to examine the electronic properties, charge distribution and non-covalent interactions of the complex.
