calcium dichloride tetra urea was prepared by the reaction of calcium chloride with urea in aqueous solution. the crystals are monoclinic, a= 7.633, b= 12.45 1, c= 8.118 ?,? = 113.17, z = 4, space group p 2,/a. the crystal structure was determined by single crystal x-ray methods and refined to r= 0.041. the calcium atoms are coordinated to four oxygen atoms of urea and to two chloride ions. the...

The complexes trans-[PtBr2(NCNR2)2] (R2 = Me21, (CH2)52) were cocrystallized with 1,1,2,2-tetrabromoethane (tbe) in CH2Cl2 forming solvates 1·tbe and 2·tbe, respectively. In both solvates, tbe involved halogen bonding, viz. the C–Br···Br–Pt interactions, detected by single-crystal X-ray diffractions experiments. Appropriate density functional theory calculations (M06/def2-TZVP) performed for is...

Though 1,4-disubstituted 1,2,3-triazole rings have been utilized as electronic bridges in the solution phase, the use of a triazole ring to serve as an electronic bridge of small molecules in the crystalline state has been underdeveloped. Here two compounds with a central 1,4-disubstituted 1,2,3-triazole ring are synthesized to investigate the electronic bridging between terminal stilbazole and...

X-ray diffraction from crystal surfaces and interfaces is described within the framework of the dynamical theory. The intensity distributions of specular and non-specular crystal truncation rods are interpreted with this dynamical approach. Difficulties encountered in the ordinary dynamical calculation for these rods are mentioned and the details of the numerical calculation procedure which ove...

A dicompartmental Schiff base ligand was synthesized and used for the assembly of a lanthanide grid-like complex. Dinuclear Dy2 tetranuclear Dy4 complexes were isolated from reaction with different dysprosium salt. Single crystal X-ray diffractions show that two DyIII ions in are adopted N3O coordination pockets further coordinated by water molecules, whereas, Dy4, four clamped ligands through ...

Single crystals of Schiff base compound 2-[(2-chloro-4-nitrophenyl) iminomethyl] phenol (1) were grown by the slow evaporation technique at room temperature. The crystal structure of the title compound was determined by single crystal X-ray diffraction. The title compound crystallizes in the monoclinic system, space group P21, with two symmetry independent molecules. Intramolecular O-H···N hydr...

The hydrothermal synthesis of two new inorganic-organic hybrid materials in which PDA (PDA = 1,10-phenanthroline-2,9-dicarboxylate) is connected to a well-defined Keggin-type polyoxometalate anion (POM) and a Ln(III) cation (POM = [SiW12O40]4−; Ln = Eu3+ (1), Er3+ (2)), are reported. These hybrids are characterized by elemental analyses, IR spectra and single-crystal X-ray diffraction. Single-c...

Inside back cover image: Crystal structure of π-conjugated small molecules and polymers is fundamentally critical to understand the multilevel microstructures. However, determining crystal conjugated remains a significant challenge. Jian Pei coworkers build possible structures eight typical polymers, covering several widely used molecular segments in organic optoelectronics. These are modeled b...

In this paper, the structure of a new 16-membered macrocyclic Schiff base compound N,N′-(3,3′-dimethoxy-2,2′-(propane-1,3-diyldioxy)dibenzylidene)propane-1,3-diamine, C22H26N2O4 (1), derived from 1,3-propanediamine and 3,3′-dimethoxy-2,2′-(propane-1,3-diyldioxy)dibenzaldehyde has been studied by single crystal X-ray diffraction, DFT calculations at B3LYP/6-31G** and FT-IR spectroscopy. The titl...

The self-assembly of porous molecular nanocapsules offer unique opportunities to investigate a range interesting phenomena and applications. However, design with pre-defined properties, thorough understanding their structure-property relation is required. Here, we report the two elusive members Keplerate family, [Mo132Se60O312(H2O)72(AcO)30]42− {Mo132Se60} 1 [W72Mo60Se60O312(H2O)72(AcO)30]42− {...