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Test cases in space groups P1, P{\bar 1}, P21/c, Pmn21, P6122, and 1{\bar 4}3d are presented for the types of calculation most commonly used in the analysis of crystal structures. For each test, the results include the reciprocal unit-cell parameters; sin [theta]/[lambda]; interpolated scattering factors; calculated structure factors; interatomic distances and angles; a Fourier block; and the least-squares matrices, shifts, and estimated standard deviations. These results have been verified with different programs on different computers.



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The scope of X-ray and neutron protein crystallography to determine the protonation states of functionally important amino acids is investigated at resolutions from 0.94 to 1.50 Å and from 2.2 to 3.75 Å, respectively, using concanavalin A as a test case. Key indicators are then combined to assign levels of confidence of such protonation states for three thrombin X-ray crystal structures at resolutions of 1.26, 1.32 and 1.39 Å. These various studies indicate a widening of the scope of both X-ray and neutron probes in certain circumstances to elucidate the protonation states in proteins.

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Laue diffraction patterns have been recorded with synchrotron radiation for some very small crystals; in most of them the reflections are elongated radially. The Laue geometry is particularly sensitive to mosaic spread, and a relationship between mosaic spread and Laue spot extension is deduced. It appears that many very small crystals have a large mosaic spread (0.5-1° or more) which is probably the reason why they did not grow bigger.

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Acta Cryst. (2017). A73, a160
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Two cubic phases in a kimzeyite crystal create optical anisotropy that results from strain originating from structural mismatch. Two different mechanisms, namely epitaxial growth and exsolution on cooling, give rise to the two phases.

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Single-crystal X-ray diffraction data was used to obtain reliable structural parameters, including H-atom positions, F and OH anion groups in spessartine and henritermierite.

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Microminiaturization of optical circuitry requires electro-optic materials of far greater efficiency than even the best currently available. The skill of the synthetic chemist can be used to create molecules of virtually any structure. Given sufficient knowledge to allow a detailed specification to be described, these synthetic capabilities allow organic crystalline materials to be `engineered' for optimum performance in a given context. The basic information allowing such crystal properties to be specified is currently extremely sparse. Nevertheless, already some fundamental principles of such `engineering' can be described. New materials, with performances approaching those required, are listed and their growth as large single crystals is outlined. The availability of such large low-defect-concentration crystals is a prerequisite for accurate characterization, so that, for the first time, this is now possible. The way is open for the creation of a source of reliable data from which the theory governing the performance of these materials can be fully developed.






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A method is described whereby the unit cell of a crystal and its orientation can be determined from a single Laue diffraction pattern (in transmission). The axial ratios and interaxial angles can be determined precisely, but the absolute scaling of the cell depends upon the accuracy with which the minimum wavelength for the experiment is known. Several examples are given.

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The film absorption factors for CEA Reflex 25 X-ray film have been estimated by three different methods as a function of wavelength in the range 0.3 [less-than or equal to] [lambda] [less-than or equal to] 2 Å. This wavelength range encompasses many absorption edges of interest in X-ray crystallography to optimize anomalous dispersion, those wavelengths used to reduce protein crystal absorption ([lambda] [less-than or equal to] 1 Å), and the spectral range utilized for protein crystal Laue diffraction at synchrotron radiation sources. The value of the film factor at a given [lambda] is important to many protein structural projects.

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The crystal structure of the organic non-linear optical material 3-(1,1-dicyanoethenyl)-1-phenyl-4,5-dihydro-1H-pyrazole, DCNP, deduced by single-crystal neutron diffraction and variable-temperature X-ray diffraction studies, is presented. The hydrogen bonding and atomic thermal motion thus characterized are related to the physical properties of the material and the thermal expansivity coefficients of the material are evaluated.

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With the increasing application of X-ray crystallography to the study of details of molecular structure, considerable attention is now being given to the accuracy of the electron density maps obtained in X-ray crystallography.

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