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A rapid way of refining by the method of least squares

Published/Copyright: July 28, 2010
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Zeitschrift für Kristallographie - Crystalline Materials
From the journal Zeitschrift für Kristallographie - Crystalline Materials Volume 146 Issue 4-6

Abstract

In refining a structure by the method of least squares a modified way of computation is suggested with the aid of cycles and subcycles. Usually about five to ten cycles of refinements are needed for the completion of refinement, whereas with the use of subcycles, the same degree of refinement can be reached with the computational work equivalent to that of one or two cycles. This procedure reduces the computation time by a factor of about five. The method is illustrated for the positional parameters.

Published Online: 2010-7-28
Published in Print: 1977-2-1

© 2015 Oldenbourg Wissenschaftsverlag GmbH, Rosenheimer Str. 145, 81671 München

Articles in the same Issue

  1. A rapid way of refining by the method of least squares
  2. The crystal structure of C.I. Pigment Red 2, 1′-(2,5-dichlorophenyl)azo-2′hydroxy-3′-phenylamidonaphthalene
  3. An orthrohombic superstructure of tridymite existing between about 105 and 180°C
  4. Hydroxyl orientations in Sr(OH)2, an example of a hydrogen atom coordinating a cation
  5. Crystal structure of LiH2PO4, structural topology and hydrogen bonding in the alkaline dihydrogen orthophosphates
  6. The crystal structure of diamminesilver dinitroargentate, [Ag(NH3)2]Ag(NO2)2*
  7. A neutron-diffraction study of hemimorphite
  8. Die Kristallstruktur der Verbindung K4SrGe3O9, ein Cyclogermanat mit Zwölferringen
  9. Die Kristallstruktur des Rubidium-TrihydrogenDiphthalat-Dihydrats, RbH3(C8O4H4)2 · 2H2O
  10. Hydrogen bonding and cation ordering in Magnet Cove pectolite
  11. Die Kristallstruktur der Verbindung K4BaGe3O9
  12. Point symmetry, electrogyration, and quadratic electrooptic effects of cubic Sr(NO3)2, Ba(NO3)2, and Pb(NO3)2
  13. Piezooptic and quadratic electrooptic effects in cubic potassium cyanide
  14. Crystallographic data of pimaricin and rimocidin crystals, two polyene macrolide antifungal antibiotics
  15. Crystal data on amino acids salts containing anions of the type MeX62−
  16. Preliminary crystal data on hexabromoselenates(IV) of some amino acids
  17. Crystallographic data of hexaiodotellurates(IV) of some amino acids
  18. Single-crystal data of nickel chelate of 4,4′dihydroxy-3,3′-dibenzoyl biphenyl
  19. Space group and unit-cell dimensions of 1:1 adduct of bis(diphenyldithiophosphinato)cobalt(II) and α picoline
https://doi.org/10.1524/zkri.1977.146.4-6.169

Articles in the same Issue

  1. A rapid way of refining by the method of least squares
  2. The crystal structure of C.I. Pigment Red 2, 1′-(2,5-dichlorophenyl)azo-2′hydroxy-3′-phenylamidonaphthalene
  3. An orthrohombic superstructure of tridymite existing between about 105 and 180°C
  4. Hydroxyl orientations in Sr(OH)2, an example of a hydrogen atom coordinating a cation
  5. Crystal structure of LiH2PO4, structural topology and hydrogen bonding in the alkaline dihydrogen orthophosphates
  6. The crystal structure of diamminesilver dinitroargentate, [Ag(NH3)2]Ag(NO2)2*
  7. A neutron-diffraction study of hemimorphite
  8. Die Kristallstruktur der Verbindung K4SrGe3O9, ein Cyclogermanat mit Zwölferringen
  9. Die Kristallstruktur des Rubidium-TrihydrogenDiphthalat-Dihydrats, RbH3(C8O4H4)2 · 2H2O
  10. Hydrogen bonding and cation ordering in Magnet Cove pectolite
  11. Die Kristallstruktur der Verbindung K4BaGe3O9
  12. Point symmetry, electrogyration, and quadratic electrooptic effects of cubic Sr(NO3)2, Ba(NO3)2, and Pb(NO3)2
  13. Piezooptic and quadratic electrooptic effects in cubic potassium cyanide
  14. Crystallographic data of pimaricin and rimocidin crystals, two polyene macrolide antifungal antibiotics
  15. Crystal data on amino acids salts containing anions of the type MeX62−
  16. Preliminary crystal data on hexabromoselenates(IV) of some amino acids
  17. Crystallographic data of hexaiodotellurates(IV) of some amino acids
  18. Single-crystal data of nickel chelate of 4,4′dihydroxy-3,3′-dibenzoyl biphenyl
  19. Space group and unit-cell dimensions of 1:1 adduct of bis(diphenyldithiophosphinato)cobalt(II) and α picoline
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