Crystal structures of tribromo(η5-3,6-di-tert-butyl-9,10,11- trimethyl-bicyclo(6.3.0)undeca-4-en-8,10-dienyl)titanium(IV), Ti(C 22H35)Br3, and tribromo(η5-4,5- dibromo-3,6-di-tert-butyl-9,10,11-trimethyl-bicyclo(6.3.0)undeca-8,10-dienyl) titanium(IV), Ti(C22H35Br2)Br3

C22H35Br3Ti, triclinic, P1̄ (no. 2), a = 9.621(2) Å, b = 11.796(2) Å, c = 12.232(2) Å, α = 102.23(3)°, β = 97.71(3)°, γ = 112.32(3)°, V = 1219.2 Å3, Z = 2, Rgt(F) = 0.058, wRobs(F 2) = 0.134, T = 293 K. C22H35Br5Ti, monoclinic, P121/n1 (no. 14), a = 7.474(1) Å, b = 18.458(4) Å, c = 20.171(4) Å, β = 100.28(3)°, V= 2738.0 Å3, Z = 4, Rgt(F) = 0.054, wRobs(F 2) = 0.119, T = 293 K. © by Oldenbourg Wissenchaftsverlag

Crystal structure of η5-1-(tris(pentafluorophenyl) boranylmethyl)-2,3,4,5-tetramethylcyclopentadienyl-η5, η1-3,6-di-tert-butyl-9,10,11-trimethyl-bicyclo(6.3.0) undeca-3-en-8,10-dienyl)titanium(IV),Ti(C50H48BF 15)

C50H48BF15Ti, monoclinic, P12 1/c1 (no. 14), a = 12.007(2) Å, b = 19.511(4) Å, c = 20.010(4) Å, β = 98.90(3)°, V= 4631.3 Å3, Z = 4, Rgt(F) = 0.052, wRref(F2) = 0.120, T = 200 K. © by Oldenbourg Wissenchaftsverlag

Tris(η5-cyclopentadienyl)hafnium(III)

In the crystal structure of the title compound, [Hf(C5H 5)3], three cyclopentadienyl ligands surround the Hf III atom in a trigonal-planar geometry. The molecule lies on a sixfold inversion axis

Crystal structure of rac-[1, 2-ethylene-bis(η5-4, 5, 6, 7-tetrahydroindenyl)]1-hafna-4, 5-bis(trimethylsilyl)furan-3-one- tris(pentafluorophenyl)borane, (C20H24)Hf(Me 3SiC2SiMe3CO2)B(C6F 5)3

C47H42BF15HfO2Si2, monoclinic, P121/n1 (no. 14), a = 15.7496(4) Å = 20.4074(5) Å= 16.3115(5) Å, β = 96.313(2)°, V= 5210.9 Å3, Z = 4, Rgt(F) = 0.027, WRref(F 2) = 0.049, T= 200 K. © by Oldenbourg Wissenschaftsverlag

Crystal structure of 1, 1-bis(pentamethylcyclopentadienyl)-4, 5-bis(trimethyIsilyl)-1-hafnafuran-3-one, Hf(C10H15) 2(Me3SiC2SiMe3CO2)

C29H48HfO2Si2, orthorhombic, Pnma (no. 62), a = 16.8546(4) Å= 14.4139(6) Å= 12.1421(3) Å, V= 2949.8 Å3, Z = 4, Rgt(F) = 0.020, WR ref(F2) = 0.041, T= 200 K. © by Oldenbourg Wissenschaftsverlag

Crystal structure of bis(η5-cyclopenta-dienyl)(1,4-di-tert-butylbuta-1-en-3-yn-1-yl) zirconium(IV) μ2-hydroxido-bis[tris-(pentafluorophenyl) borate]

Peer reviewe

Structural and elastic properties of defect chalcopyrite HgGa2S4 under high pressure

In this work, we focus on the study of the structural and elastic properties of mercury digallium sulfide (HgGa2S4) at high pressures. This compound belongs to the family of AB(2)X(4) ordered-vacancy compounds and exhibits a tetragonal defect chalcopyrite structure. X-ray diffraction measurements at room temperature have been performed under compression up to 15.1 GPa in a diamond anvil cell. Our measurements have been complemented and compared with ab initio total energy calculations. The axial compressibility and the equation of state of the low-pressure phase of HgGa2S4 have been experimentally and theoretically determined and compared to other related ordered-vacancy compounds. The pressure dependence of the theoretical cation-anion and vacancy-anion distances and compressibilities in HgGa2S4 are reported and discussed in comparison to other related ordered-vacancy compounds. Finally, the pressure dependence of the theoretical elastic constants and elastic moduli of HgGa2S4 has been studied. Our calculations indicate that the low-pressure phase of HgGa2S4 becomes mechanically unstable above 13.8 GPa. (C) 2013 Elsevier B. V. All rights reserved.This study was supported by the Spanish government MEC under Grants No: MAT2010-21270-C04-01/03/04 and CTQ2009-14596-C02-01, by the Comunidad de Madrid and European Social Fund (S2009/PPQ-1551 4161893), by MALTA Consolider Ingenio 2010 Project (CSD2007-00045), by Generalitat Valenciana (GVA-ACOMP-2013-1012), and by the Vicerrectorado de Investigacion y Desarrollo of the Universidad Politecnica de Valencia (UPV2011-0914 PAID-05-11 and UPV2011-0966 PAID-06-11). E.P-G., A. M., and P.R-H. acknowledge computing time provided by Red Espa ola de Supercomputacion (RES) and MALTA-Cluster. J.A.S. acknowledges Juan de la Cierva fellowship program for financial support.Gomis Hilario, O.; Santamaría-Pérez, D.; Vilaplana Cerda, RI.; Luna Molina, R.; Sans, JA.; Manjón Herrera, FJ.; Errandonea, D.... (2014). Structural and elastic properties of defect chalcopyrite HgGa2S4 under high pressure. Journal of Alloys and Compounds. 583:70-78. https://doi.org/10.1016/j.jallcom.2013.08.123S707858

Crystal structure of η5-3,6-di-tert-butyl-4-(tris(pentafluorophenyl)boranyloxycarbonyl)- 5-(η5-tetramethylcyclopentadienyl-methyl-9,10,11-trimethylbicyclo( 6.3.0)undeca-4-en-8,10-dienyl)titanium(III) toluene hemisolvate, Ti(C51H47BF15O2) · 0.5C7H8

C54.50H51BF15O2Ti, triclinic, P1̄ (no. 2), a = 11.603(2) Å, b = 12.872(3) Å, c = 18.142(4) Å, α = 76.47(3)°, β = 77.99(3)°, γ = 69.13(3)°, V = 2438.2 Å5, Z = 2, Rgt(F) = 0.048, wRobs(F2) = 0.114, T = 200 K. © by Oldenbourg Wissenchaftsverlag

Crystal structure of η5-3,6-di-tert-butyl-4- (tris(pentafluorophenyl)boranyloxycarbonyl)-5-(η5- tetramethylcyclopentadienyl-methyl-9,10,11-trimethyl-bicyclo(6.3.0) undeca-4-en-8,10-dienyl)titanium(III) toluene hemisolvate, Ti(C 51H47BF15O2) · 0.5C 7H8

C54.50H51BF15O2Ti, triclinic, P1̄ (no. 2), a = 11.603(2) Å, b = 12.872(3) Å, c = 18.142(4) Å, α = 76.47(3)°, β = 77.99(3)°, γ = 69.13(3)°, V = 2438.2 Å5, Z = 2, Rgt(F) = 0.048, wRobs(F2) = 0.114, T = 200 K. © by Oldenbourg Wissenchaftsverlag