ORTEP-3 for Windows - a version of ORTEP-III with a Graphical User Interface (GUI)
01 Oct 1997-Journal of Applied Crystallography (International Union of Crystallography)-Vol. 30, Iss: 5, pp 565-565
TL;DR: L Lists of software presented and~or reviewed in the Journal of Applied Crystallography are available on the World Wide Web at the above address, together with information about the availability of the software where this is known.
Abstract: Computer Program Abstracts The category Computer Program Abstracts provides a rapid means of communicating up-to-date information concerning both new programs or systems and significant updates to existing ones. Following normal submission, a Computer Program Abstract will be reviewed by one or two members of the IUCr Commission on Crystallographic Computing. It should not exceed 500 words in length and should follow the standard format given on page 189 of the June 1985 issue of the Journal [J. Appl. CrysL (1985). 18, 189190] and on the World Wide Web at http://www.iucr. ac. uk/journals/jac/software/. Lists of software presented and~or reviewed in the Journal of Applied Crystallography are available on the World Wide Web at the above address, together with information about the availability of the software where this is known. J. App/. CrysL (1997). 30, 565 ORTEP-3 for Windows a version of ORTEP-III with a Graphical User Interface (GUI)
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TL;DR: A tetra-nuclear, star-shaped hetero-metallic copper(II)-manganese(II) complex has been synthesized by reacting the "complex as ligand" [CuL] with Mn(ClO(4) with H(2)L is the tetradentate di-Schiff base derived from 1,3-propanediamine and 2-hydroxyacetophenone.
Abstract: A tetra-nuclear, star-shaped hetero-metallic copper(II)–manganese(II) complex, [{CuL(H2O)}2(CuL)Mn](ClO4)2 (1) has been synthesized by reacting the “complex as ligand” [CuL] with Mn(ClO4)2 where H2L is the tetradentate di-Schiff base derived from 1,3-propanediamine and 2-hydroxyacetophenone. Upon treatment with the polyatomic anions azide, cyanate, or thiocyanate in methanol medium, complex 1 transforms into the corresponding trinuclear species [(CuL)2Mn(N3)2] (2), [(CuL)2Mn(NCO)2] (3) and [(CuL)2Mn(NCS)2] (4). All four complexes have been structurally and magnetically characterized. In complex 1 the central Mn(II) ion is encapsulated by three terminal [CuL] units through the formation of double phenoxido bridges between Mn(II) and each Cu(II). In complexes 2–4 one of the CuL units is replaced by a couple of terminal azide, N-bonded cyanate or N-bonded thiocyanate ions respectively and the central Mn(II) ion is connected to two terminal Cu(II) ions through a double asymmetric phenoxido bridge. Variable temperature magnetic susceptibility measurements show the presence of moderate ferrimagnetic exchange interactions in all the cases mediated through the double phenoxido bridges with J values (H = −JSiSi + 1) of −41.2, −39.8 and −12.6 cm−1 (or −40.5 and −12.7 cm−1 if we use a model with two different exchange coupling constants) for the tetranuclear MnCu3 cluster in compound 1 and −20.0, −17.3 and −32.5 cm−1 for the symmetric trinuclear MnCu2 compounds 2–4. These ferrimagnetic interactions lead to spin ground states of 1 (5/2 − 3*1/2) for compound 1 and 3/2 (5/2 − 2*1/2) for compounds 2–4.
82 citations
TL;DR: In this article, 1-[N-(4-chlorophenyl)]aminomethylidene-2(1H)naphthalenone (C17H12NOCl) (1) was synthesized and the crystal structure was determined.
Abstract: 1-[N-(4-chlorophenyl)]aminomethylidene-2(1H)naphthalenone (C17H12NOCl) (1) was synthesized and the crystal structure was determined. Compound 1 crystallizes in the monoclinic space group P21/n with a = 4.761(3) A, b = 20.347(1) A, c = 13.773(2) A, β = 92.89(3)°, V = 1332.4(3) A3, Z = 4, D
c = 1.404 g cm−3, μ(Mo Kα) = 0.28 mm−1, and R = 0.036 for 2680 reflections [I > 2σ(I)]. Molecule 1 is not planar, and the dihedral angle between the naphthaldeyde plane A [C1–C11, 01] and the 4-chloroaniline plane B [C12–C17, C11, N1] is 20.1(3)°. An intramolecular hydrogen bond occurs between the hydroxyl oxygen and imine nitrogen atoms [2.528(3) A]. IR, 1H NMR, and UV measurements and AM1 semiempirical quantum mechanical calculations support the keto form found in the X-ray structure.
82 citations
TL;DR: Silylation of 1,1'diaminoferrocene has been shown to yield red air-sensitive crystals as discussed by the authors, where the Fc(NSiMe3)22-group serves as a diamide ligand.
82 citations
TL;DR: To investigate the tautomeric stability, optimization calculations at the B3LYP/6-311++G(d,p) level were performed for the enol and keto forms of the title compound, and results reveal that its enol form is more stable than its keto form.
Abstract: The Schiff base compound (E)-2-[(2-chlorophenyl)iminomethyl]-4-trifluoromethoxyphenol has been synthesized and characterized by IR, UV–vis, and X-ray single-crystal determination. The molecular geometry from X-ray experiment in the ground state has been compared using the density functional theory (DFT) with the 6-311++G(d,p) basis set. The calculated results show that the DFT can well reproduce the structure of the title compound. Using the TD-DFT method, electronic absorption spectra of the title compound have been predicted, and a good agreement is determined with the experimental ones. To investigate the tautomeric stability, optimization calculations at the B3LYP/6-311++G(d,p) level were performed for the enol and keto forms of the title compound. Calculated results reveal that its enol form is more stable than its keto form. The predicted nonlinear optical properties of the title compound are much greater than those of urea. The changes of thermodynamic properties for the formation of the title comp...
81 citations
TL;DR: This is the first instance when the organic anions were found to act as monodentate O-bound planar oxime ligands and two dibutyltin(IV) cyanoximates showed cytotoxicity similar and greater to that of cisplatin.
Abstract: In recent years, numerous organotin(IV) derivatives have exhibited remarkable cytotoxicity against several types of cancer. However, the properties of the cyanoxime-containing organotin(IV) complexes are unknown. Previously, it has been shown that cyanoximes displayed an interesting spectrum of biological activity ranging from growth-regu-lation to antimicrobial and pesticide detoxification actions. The work presented here attempts to combine the useful properties of both groups of compounds and investigate the likely antiproliferating activity of the new substances. A series of 19 organotin(IV) complexes, with nine different cyanoxime ligands, were anaerobically prepared by means of the heterogeneous metathesis reaction between the respective organotin(IV) halides (Cl, Br) and ML (M = Ag, Tl; L = cyanoximate anion), using an ultrasound in the CH3CN at room temperature. The compounds were characterized using spectroscopic methods (UV−visible, IR, 1H,13C NMR, 119Sn Mossbauer) and X-ray analysis. The crysta...
81 citations