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Sökning: WFRF:(Sheldrick William S.)

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1.
  • Agirre, Jon, et al. (författare)
  • The CCP4 suite: integrative software for macromolecular crystallography
  • 2023
  • Ingår i: Acta Crystallographica Section D. - : INT UNION CRYSTALLOGRAPHY. - 2059-7983. ; 79, s. 449-461
  • Tidskriftsartikel (refereegranskat)abstract
    • The Collaborative Computational Project No. 4 (CCP4) is a UK-led international collective with a mission to develop, test, distribute and promote software for macromolecular crystallography. The CCP4 suite is a multiplatform collection of programs brought together by familiar execution routines, a set of common libraries and graphical interfaces. The CCP4 suite has experienced several considerable changes since its last reference article, involving new infrastructure, original programs and graphical interfaces. This article, which is intended as a general literature citation for the use of the CCP4 software suite in structure determination, will guide the reader through such transformations, offering a general overview of the new features and outlining future developments. As such, it aims to highlight the individual programs that comprise the suite and to provide the latest references to them for perusal by crystallographers around the world.
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2.
  • Chakraborty, Jishnunil, et al. (författare)
  • Synthesis, crystal, and molecular structure of coordination polymers constructed by self-assembly of NiN4 cores with 2,2 '-iminodibenzoate and nitroprusside ions
  • 2007
  • Ingår i: Structural Chemistry. - : Springer Science and Business Media LLC. - 1040-0400 .- 1572-9001. ; 18:2, s. 157-164
  • Tidskriftsartikel (refereegranskat)abstract
    • Two coordination compounds of compositions [Ni(L-1)(idba)(H2O)]center dot 1.5 H2O (1) and [Ni(L-2)Fe(CN)(5)NO]. C2H5OH (2) where L-1 is N, N-bis(3-aminopropyl)ethylenediamine, L-2 is 2,12-dimethyl-3,7,11,17-tetraazabicyclo [11.3.1]heptadeca-1(17),2,11,13,15-pentaene, and idba(2)- is 2,2'-iminodibenzoate have been synthesized and characterized by elemental analysis, IR spectroscopy, thermal analysis, and single-crystal X-ray diffraction. Complex I crystallizes in the monoclinic space group P2(1)/n (No. 14) with a = 9.810(2) angstrom, b = 10.230(2) angstrom, c = 25.350(5) angstrom, V = 2543.6(9) angstrom(3), Z = 4, and R = 0.0727. The nickel atom is six-coordinated by four N atoms of amine and two 0 atoms of water and idba2-. The molecular packing of the complex comprises of an infinite one-dimensional layered network in which the molecules in the crystal are held together by a system of hydrogen bonding. Complex 2, however, crystallizes in the space group C2/c (No. 15) of the monoclinic system with a = 19.7990(4) angstrom, b = 14.9440(3) angstrom, c = 19.8800(3) angstrom, V = 5115.90(17) angstrom(3), Z = 4, and R = 0.0540. The Ni ion in compound 2 has a slightly distorted octahedral arrangement of the N-4 donor atoms of primary ligand L-2 and two N-donor atoms of the secondary nitroprusside ligand. The structure of 2 displays an extended one-dimensional network formed by linear [-Ni-NC-Fe-CN-] units. A cyclic voltammetric study shows that compound 1 undergoes a quasireversible oxidation attributable to Ni2+ -> Ni3+ in the range 300-420 mV vs SCE.
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