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Elements can be assigned to intensity centers, with heavier elements associated with higher intensities Adjustment of the X, Y and Z orthogonal directions allows centering of the crystal within the X-ray beam
Data Collection, Results and Presentation Data Collection Once the crystal is centered, a preliminary rotational image is often collected to screen the sample quality and to select parameters for later steps Filtering, by foils or crystal monochrometers, is required to produce monochromatic X-rays needed for diffraction

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After the structure is solved, it is further refined using least-squares techniques.

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New mineral identification, crystal solution and refinement• Applications Single-crystal X-ray diffraction is most commonly used for precise determination of a unit cell, including cell dimensions and positions of atoms within the lattice
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Samples can be centered by viewing the sample under an attached microscope or video camera and adjusting the X,Y and Z directions until the sample is centered under the cross-hairs for all crystal orientations
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Specific applications of single-crystal diffraction include:• A key component of all diffraction is the angle between the incident and diffracted rays
Sample Centering The goniometer head and sample are then affixed to the diffractometer Samples are mounted on thin glass fibers which are attached to brass pins and mounted onto goniometer heads
An automatic collection routine can then be used to collect a preliminary set of frames for determination of the unit cell Single-crystal X-ray Diffraction is a non-destructive analytical technique which provides detailed information about the internal lattice of crystalline substances, including unit cell dimensions, bond-lengths, bond-angles, and details of site-ordering

Diffraction Definition & Meaning

the phenomenon exhibited by wave fronts that, passing the edge of an opaque body, are modulated, thereby causing a redistribution of energy within the front: it is detectable in light waves by the presence of a pattern of closely spaced dark and light bands diffraction pattern at the edge of a shadow.

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Corrections for Background, Absorption, etc
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If the sample is inequant, this must be corrected for during absorption corrections to the data
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The primitive unit cell is refined using least-squares and then converted to the appropriate crystal system and Bravias lattice