A Floating Spherical Gaussian Orbital (FSGO) model for polymers: calculation of X-ray diffraction structure factors

1977 ◽  
Vol 20 (3) ◽  
pp. 367-370 ◽  
Author(s):  
J.M. André ◽  
J.L. Brédas
Keyword(s):  
X Ray Diffraction ◽  
X Ray ◽  
Structure Factors ◽  
Diffraction Structure ◽  
Gaussian Orbital

Isomorphous replacement in electron diffraction of wet crystals of rat hemoglobin

1983 ◽  
Vol 41 ◽  
pp. 446-447
Author(s):  
William F. Tivol ◽  
Murray Vernon King ◽  
D. F. Parsons
Keyword(s):  
Electron Diffraction ◽  
Heavy Atom ◽  
Isomorphous Substitution ◽  
X Ray Diffraction ◽  
Salt Solutions ◽  
X Ray ◽  
Isomorphous Replacement ◽  
Structure Factors ◽  
Diffraction Structure ◽  
The Mean

Feasibility of isomorphous substitution in electron diffraction is supported by a calculation of the mean alteration of the electron-diffraction structure factors for hemoglobin crystals caused by substituting two mercury atoms per molecule, following Green, Ingram & Perutz, but with allowance for the proportionality of f to Z3/4 for electron diffraction. This yields a mean net change in F of 12.5%, as contrasted with 22.8% for x-ray diffraction.Use of the hydration chamber in electron diffraction opens prospects for examining many proteins that yield only very thin crystals not suitable for x-ray diffraction. Examination in the wet state avoids treatments that could cause translocation of the heavy-atom labels or distortion of the crystal. Combined with low-fluence techniques, it enables study of the protein in a state as close to native as possible.We have undertaken a study of crystals of rat hemoglobin by electron diffraction in the wet state. Rat hemoglobin offers a certain advantage for hydration-chamber work over other hemoglobins in that it can be crystallized from distilled water instead of salt solutions.

X-Ray Investigations on Molten Cu-Sb Alloys

1994 ◽  
Vol 49 (4-5) ◽  
pp. 530-534 ◽  
Author(s):  
Th. Halm ◽  
H. Neumann ◽  
W. Hoyer
Keyword(s):  
Electronic Properties ◽  
Structure Factor ◽  
Correlation Functions ◽  
Pair Correlation ◽  
Model Structure ◽  
X Ray Diffraction ◽  
X Ray ◽  
Structure Factors ◽  
Diffraction Structure ◽  
Eutectic Concentration

Abstract Using X-ray diffraction, structure factors and pair correlation functions of several molten Cu-Sb alloys and pure antimony were determined and compared with published structural, thermodynamic and electronic properties. The eutectic concentration Cu37Sb63 was investigated in dependence on temperature, and a model structure factor was calculated applying a segregation model.

Highlights in the history of X-ray topography1

1995 ◽  
Vol 210 (6) ◽  
Author(s):  
A. R. Lang
Keyword(s):  
Magnetic Domain ◽  
Diffraction Theory ◽  
Dislocation Loops ◽  
X Ray Diffraction ◽  
X Ray ◽  
Domain Structures ◽  
Structure Factors ◽  
History Of ◽  
Dislocation Sources ◽  
Non Destructive

AbstractX-ray topography provides a non-destructive method of mapping point-by-point variations in orientation and reflecting power within crystals. The discovery, made by several workers independently, that in nearly perfect crystals it was possible to detect individual dislocations by X-ray diffraction contrast started an epoch of rapid exploitation of X-ray topography as a new, general method for assessing crystal perfection. Another discovery, that of X-ray Pendellösung, led to important theoretical developments in X-ray diffraction theory and to a new and precise method for measuring structure factors on an absolute scale. Other highlights picked out for mention are studies of Frank-Read dislocation sources, the discovery of long dislocation helices and lines of coaxial dislocation loops in aluminium, of internal magnetic domain structures in Fe-3 wt.% Si, and of stacking faults in silicon and natural diamonds.

scholarly journals Hydrogen atoms in protein structures: high-resolution X-ray diffraction structure of the DFPase

2013 ◽  
Vol 6 (1) ◽  
pp. 308 ◽  
Author(s):  
Mikael Elias ◽  
Dorothee Liebschner ◽  
Jurgen Koepke ◽  
Claude Lecomte ◽  
Benoit Guillot ◽  
...  
Keyword(s):  
High Resolution ◽  
Protein Structures ◽  
X Ray Diffraction ◽  
Hydrogen Atoms ◽  
X Ray ◽  
Diffraction Structure

A Combination Method of Charge Density Measurement in Hard Materials Using Accurate, Quantitative Electron and X-ray Diffraction: The α-Al2O3 Case

2003 ◽  
Vol 9 (5) ◽  
pp. 419-427 ◽  
Author(s):  
Victor A. Streltsov ◽  
Philip N.H. Nakashima ◽  
Andrew W.S. Johnson
Keyword(s):  
Charge Density ◽  
Multiple Scattering ◽  
Density Measurement ◽  
Bloch Wave ◽  
Combination Method ◽  
X Ray Diffraction ◽  
X Ray ◽  
Hard Materials ◽  
Structure Factors ◽  
Free Data

Current X-ray diffraction techniques intended for “ideally imperfect” specimens provide structure factors only on a relative scale and ever-present multiple scattering in strong low-angle Bragg reflections is difficult to correct. Multiple scattering is implicit in the quantitative convergent beam electron diffraction (QCBED) method, which provides absolutely scaled structure factors. Conventional single crystal X-ray diffraction has proved adequate in softer materials where crystal perfection is limited. In hard materials, the highly perfect nature of the crystals is often a difficulty, due to the inadequacy of the conventional corrections for multiple scattering (extinction corrections). The present study on α-Al2O3 exploits the complementarity of synchrotron X-ray measurements for weak and medium intensities and QCBED measurement of the strong low-angle reflections. Two-dimensional near zone axis QCBED data from different crystals at various accelerating voltages, thicknesses, and orientations have been matched using Bloch-wave and multislice methods. The reproducibility of QCBED data is better than 0.5%. The low-angle strong QCBED structure factors were combined with middle and high-angle extinction-free data from synchrotron X-ray diffraction measurements. Static deformation charge density maps for α-Al2O3 have been calculated from a multipole expansion model refined using the combined QCBED and X-ray data.

Molecular tapes in the structure of isoguaninium chloride

2017 ◽  
Vol 74 (1) ◽  
pp. 108-112 ◽  
Author(s):  
Urszula Anna Budniak ◽  
Paulina Maria Dominiak
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Charge Density ◽  
Interaction Energy ◽  
Electrostatic Interaction ◽  
Electrostatic Interactions ◽  
The Other ◽  
X Ray Diffraction ◽  
X Ray ◽  
Diffraction Structure

Isoguanine, an analogue of guanine, is of intrinsic interest as a noncanonical nucleobase. The crystal structure of isoguaninium chloride (systematic name: 6-amino-2-oxo-1H,7H-purin-3-ium chloride), C5H6N5O+·Cl−, has been determined by single-crystal X-ray diffraction. Structure analysis was supported by electrostatic interaction energy (E es) calculations based on charge density reconstructed with the UBDB databank. In the structure, two kinds of molecular tapes are observed, one parallel to (010) and the other parallel to (50\overline{4}). The tapes are formed by dimers of isoguaninium cations interacting with chloride anions. E es analysis indicates that cations in one kind of tape are oriented so as to minimize repulsive electrostatic interactions.

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