Three-dimensional rotation electron diffraction: software<i>RED</i>for automated data collection and data processing

Wan, Wei; Sun, Junliang; Su, Jie; Hovmöller, Sven; Zou, Xiaodong

doi:10.1107/s0021889813027714

Cited by 292 publications

(357 citation statements)

References 31 publications

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“…However, it has been used much less frequently for electron diffraction data. Only in the last decade have electron diffraction tomography (EDT) methods made it possible to reliably determine crystal structure models from electron diffraction data (Kolb et al, 2007(Kolb et al, , 2008Wan et al, 2013). However, in the subsequent least-squares refinement, the dynamical diffraction effects, unavoidable in electron diffraction, have been mostly neglected and the data were treated as being kinematical.…”

Section: Introductionmentioning

confidence: 99%

Structure refinement using precession electron diffraction tomography and dynamical diffraction: tests on experimental data

Palatinus

Corrêa

Steciuk

et al. 2015

Acta Crystallogr Sect B

132

135

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The recently published method for the structure refinement from threedimensional precession electron diffraction data using dynamical diffraction theory [Palatinus et al. (2015). Acta Cryst. A71, 235-244] has been applied to a set of experimental data sets from five different samples -Ni 2 Si, PrVO 3 , kaolinite, orthopyroxene and mayenite. The data were measured on different instruments and with variable precession angles. For each sample a reliable reference structure was available. A large series of tests revealed that the method provides structure models with an average error in atomic positions typically between 0.01 and 0.02 Å . The obtained structure models are significantly more accurate than models obtained by refinement using kinematical approximation for the calculation of model intensities. The method also allows a reliable determination of site occupancies and determination of absolute structure. Based on the extensive tests, an optimal set of the parameters for the method is proposed.

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Section: Introductionmentioning

confidence: 99%

Structure refinement using precession electron diffraction tomography and dynamical diffraction: tests on experimental data

Palatinus

Corrêa

Steciuk

et al. 2015

Acta Crystallogr Sect B

132

135

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“…The 3D RED data were collected from several crystals with different orientations of both as-synthesized and calcined ITQ-51 samples using the RED data collection software (40). Two datasets from the as-synthesized ITQ-51, with >130°a ngle range and >1,300 electron diffraction (ED) frames each, cover different parts of the reciprocal lattice and thus are combined.…”

Section: Resultsmentioning

confidence: 99%

Synthesis of an extra-large molecular sieve using proton sponges as organic structure-directing agents

Martínez-Franco

Moliner

Yun

et al. 2013

Proc. Natl. Acad. Sci. U.S.A.

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104

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The synthesis of crystalline microporous materials containing large pores is in high demand by industry, especially for the use of these materials as catalysts in chemical processes involving bulky molecules. An extra-large-pore silicoaluminophosphate with 16-ring openings, ITQ-51, has been synthesized by the use of bulky aromatic proton sponges as organic structure-directing agents. Proton sponges show exceptional properties for directing extra-large zeolites because of their unusually high basicity combined with their large size and rigidity. This extra-large-pore material is stable after calcination, being one of the very few examples of hydrothermally stable molecular sieves containing extra-large pores. The structure of ITQ-51 was solved from submicrometer-sized crystals using the rotation electron diffraction method. Finally, several hypothetical zeolites related to ITQ-51 have been proposed.aluminophosphate | extra-large microporous materials | zeolite synthesis

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“…Attempts to produce sufficiently large crystals of SUMOF-7II, SUMOF-7III, and SUMOF-7IV for single crystal X-ray diffraction were unsuccessful. Instead, the newly developed rotation electron diffraction (RED) method, 55,56 which enables the collection of almost complete three-dimensional electron diffraction data on micro-or nanosized single crystals, was employed to investigate the crystal structures of the SUMOF7s. RED data was collected on SUMOF-7I(La), SUMOF-7II(La), and SUMOF-7III(La).…”

Section: Chemistry Of Materialsmentioning

confidence: 99%

“…The data collection was controlled using the RED data collection software. 55,56 High resolution transmission electron microscopy (HRTEM) images of SUMOF-7I(La) were taken on a JEOL JEM-2100F microscope operated at 200 kV. 3D reciprocal lattices were reconstructed using the RED data processing software, 55 from which the unit cell parameters were determined.…”

Section: ■ Experimental Sectionmentioning

confidence: 99%

Series of Highly Stable Isoreticular Lanthanide Metal–Organic Frameworks with Expanding Pore Size and Tunable Luminescent Properties

et al. 2015

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A series of highly porous isoreticular lanthanidebased metal−organic frameworks (LnMOFs) denoted as SUMOF-7I to SUMOF-7IV (SU = Stockholm University; Ln = La, Ce, Pr, Nd, Sm, Eu, and Gd) have been synthesized using tritopic carboxylates as the organic linkers. The SUMOF-7 materials display one-dimensional pseudohexagonal channels with the pore diameter gradually enlarged from 8.4 to 23.9 Å, as a result of increasing sizes of the organic linkers. The structures have been solved by single crystal X-ray diffraction or rotation electron diffraction (RED) combined with powder X-ray diffraction (PXRD). The SUMOF-7 materials exhibit robust architectures with permanent porosity. More importantly, they exhibit exceptionally high thermal and chemical stability. We show that, by inclusion of organic dye molecules, the luminescence properties of the MOFs can be elaborated and modulated, leading to promising applications in sensing and optics.

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Three-dimensional rotation electron diffraction: softwareREDfor automated data collection and data processing

Abstract: Implementation of the RED software package for automated collection and processing of rotation electron diffraction data is described.

Cited by 292 publications

References 31 publications

Structure refinement using precession electron diffraction tomography and dynamical diffraction: tests on experimental data

Structure refinement using precession electron diffraction tomography and dynamical diffraction: tests on experimental data

Synthesis of an extra-large molecular sieve using proton sponges as organic structure-directing agents

Series of Highly Stable Isoreticular Lanthanide Metal–Organic Frameworks with Expanding Pore Size and Tunable Luminescent Properties

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