A383116 Permissible phase values, in degrees, associated with restricted Fourier amplitudes obtained via Fourier transform of a three-dimensional crystal lattice.

0, 30, 45, 60, 90, 120, 135, 150, 180, 210, 225, 240, 270, 300, 315, 330

Offset: 1

Author

Ambarneil Saha, Apr 16 2025

Keywords

• nonn
• fini
• full

Comments

Reconstruction of periodic density functions via Fourier synthesis is a cornerstone of crystallography. In a typical experiment, the angstrom-scale periodicity of a crystal lattice serves as a diffraction grating for a focused beam of incident radiation (e.g., X-rays, neutrons, or electrons whose wavelength is smaller than the unit-cell dimensions), leading to a complex interference pattern. Diffracted rays undergoing constructive interference coalesce into spots known as Bragg reflections, whose integrated intensities we can measure on a pixelated detector. Mutatis mutandis, these intensities correspond to Fourier amplitudes. However, since the frequency of the incident quanta is exceptionally high (on the order of 10^17 Hz), it is currently impossible to experimentally record the associated phase information, which is irreversibly lost. This is referred to as the "phase problem". We must instead deduce the missing phases through avenues such as direct methods before we can proceed to Fourier synthesis.

Depending on the specific symmetry operators in the space group of the 3D crystal under interrogation, certain pairs of Fourier amplitudes will have exactly one of two mathematically permissible phases. We typically refer to these as centric or phase-restricted reflections. For instance, if the space group in question contains inversion symmetry (e.g., one of the 92 centrosymmetric space groups), every single Fourier amplitude is trivially restricted to a phase of either 0 or 180 degrees. In non-centrosymmetric space groups, specific subregions of reciprocal space can show analogous restrictions. These powerful constraints can facilitate the process of phase retrieval.

This sequence contains every possible pair of restricted phase values permissible in 3D space groups obeying the crystallographic restriction theorem. Each number here is (i) an integer multiple of 15 degrees, (ii) related to its partner by an offset of 180 degrees, and (iii) separated from the next number in the sequence by an alternating pattern of 15, 15, 30, 30: (0, 180), (30, 210), (45, 225), (60, 240), (90, 270), (120, 300), (135, 315), (150, 330).

References

• C. Giacovazzo, Phasing in Crystallography: A Modern Perspective (Oxford University Press, 2014). See Chapter 1.5, specifically Table 1.7 and Section 1.5.3.

Links

• A. V. Oppenheim and J. S. Lim, The importance of phase in signals, Proceedings of the IEEE 69, 529-541 (1981).
• G. N. Ramachandran and R. Srinivasan, An apparent paradox in crystal structure analysis, Nature 190, 159-161 (1961).
• R. J. Read, Model phases: probabilities and bias, Methods in Enzymology 277, 110-128 (1997).
• Ambarneil Saha, Derivation of phase restrictions in P1(bar) and P2_1.

Crossrefs

15 * [the first 16 terms of A047229].