Extending the charge-flipping method towards structure solution from incomplete data sets

Palatinus, Lukáš; Steurer, Walter; Chapuis, G.

doi:10.1107/s0021889807007637

Cited by 29 publications

(8 citation statements)

References 29 publications

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“…The quality of the final electron-density maps was checked by calculating the number of peaks that lie less than 0.55 Å from the correct atomic positions. As expected, Palatinus et al (2007) found that charge-flipping is more efficient for inorganic than organic structures.…”

Section: Introductionsupporting

confidence: 75%

“…Thus, solving these structures at RES ' 1.8 Å is beyond the limits of the present state of the art. Similar difficulties were described in a recent paper (Palatinus et al, 2007), where the charge-flipping method was tested versus incomplete data sets; three triclinic test structures, one inorganic and two organic, were used. Incomplete data were artificially created according to different criteria: upper resolution limit, lower resolution limit, randomly omitted reflections or missing cone.…”

Section: Introductionmentioning

confidence: 99%

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Crystal structure solution of small-to-medium-sized molecules at non-atomic resolution

et al. 2009

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Data resolution limits the information carried by diffraction data and is therefore the most critical limit for the success of ab initio crystal structure solution. To overcome this limit, two methods have recently been proposed, namely the correction of resolution bias in electron-density maps and extrapolation of the structure factors beyond the data resolution limit. The first method has successfully been applied to powder data and the second to protein data. Neither of them has been applied to single-crystal data from small or medium-sized molecules. A third technique, the active use of the PSI-0 triplets in a tangent procedure, was applied to small molecules in the early days of crystallography, but it soon became obsolete because of the great success of methods combining reciprocal and direct space techniques. This paper explores the role of data resolution for small-to-medium-sized molecules and studies the usefulness of three auxiliary techniques, i.e. active use of the PSI-0 triplets, resolution bias correction and extrapolation of the structure factors.

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Section: Introductionsupporting

confidence: 75%

Section: Introductionmentioning

confidence: 99%

Crystal structure solution of small-to-medium-sized molecules at non-atomic resolution

et al. 2009

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“…The most important experimental parameters are listed in Table S1. The structure solution was performed ab initio with the charge flipping algorithm 33–35 implemented in the program Superflip 36 in Jana2006 37 using the kinematic approximation. A complete structural model with was found in the monoclinic SSG with and .…”

Section: Resultsmentioning

confidence: 99%

Stacking sequence variations in vaterite resolved by precession electron diffraction tomography using a unified superspace model

Steciuk

Palatinus

Rohlíček

et al. 2019

Sci Rep

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As a metastable phase, vaterite is involved in the first step of crystallization of several carbonate-forming systems including the two stable polymorphs calcite and aragonite. Its complete structural determination would consequently shed important light to understand scaling formation and biomineralization processes. While vaterite’s hexagonal substructure ( a 0 ~ 4.1 Å and c 0 ~ 8.5 Å) and the organization of the carbonate groups within a single layer is known, conflicting interpretations regarding the stacking sequence remain and preclude the complete understanding of the structure. To resolve the ambiguities, we performed precession electron diffraction tomography (PEDT) to collect single crystal data from 100 K to the ambient temperature. The structure was solved ab initio and described over all the temperature range using a unified modulated structure model in the superspace group C 12/ c 1( α 0 γ )00 with a = a 0 = 4.086(3) Å, b = a 0 = 7.089(9) Å, c = c 0 = 8.439(9) Å, α = β = γ = 90° and q = a * + γc *. At 100 K the model presents a pure 4-layer stacking sequence with γ = whereas at the ambient temperature, ordered stacking faults are introduced leading to γ < . The model was refined against PEDT data using the dynamical refinement procedure including modulation and twinning as well as against x-ray powder data by the Rietveld refinement.

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“…SADABS was used for applying the absorption correction . The crystal structure was solved using the program Superflip and refined by using the program JANA2006 . Refinement of anisotropic thermal parameters was made for all atoms.…”

Section: Methodsmentioning

confidence: 99%

Synthesis and Magnetic Properties of the Ternary Oxofluoride Fe₃Sb₄O₆F₆

Ali

Kremer²,

Skogby

et al. 2020

Eur J Inorg Chem

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The new compound Fe 3 Sb 4 O 6 F 6 was prepared by hydrothermal synthesis and its crystal structure was determined from single-crystal X-ray diffraction data. The synthesis was made under slightly basic conditions to prevent oxidation of Fe 2+ to Fe 3+. The compound crystallizes in the cubic space group I-43m with separate crystallographic sites for Fe 2+ and Sb 3+. Fe 3 Sb 4 O 6 F 6 is isostructural with M 3 Sb 4 O 6 F 6 (M = Co, Ni, Zn). The crystal structure is comprising distorted [FeO 2 F 4 ] octahedra connected via corner sharing at F-atoms and [SbO 3 ] trigonal pyramids that form [Sb 4 O 6 ] units that connect via O-[a] Dr.

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Extending the charge-flipping method towards structure solution from incomplete data sets

Cited by 29 publications

References 29 publications

Crystal structure solution of small-to-medium-sized molecules at non-atomic resolution

Crystal structure solution of small-to-medium-sized molecules at non-atomic resolution

Stacking sequence variations in vaterite resolved by precession electron diffraction tomography using a unified superspace model

Synthesis and Magnetic Properties of the Ternary Oxofluoride Fe₃Sb₄O₆F₆

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Extending the charge-flipping method towards structure solution from incomplete data sets

Cited by 29 publications

References 29 publications

Crystal structure solution of small-to-medium-sized molecules at non-atomic resolution

Crystal structure solution of small-to-medium-sized molecules at non-atomic resolution

Stacking sequence variations in vaterite resolved by precession electron diffraction tomography using a unified superspace model

Synthesis and Magnetic Properties of the Ternary Oxofluoride Fe3Sb4O6F6

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Product

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Synthesis and Magnetic Properties of the Ternary Oxofluoride Fe₃Sb₄O₆F₆