Accurate high‐resolution single‐crystal diffraction data from a Pilatus3 X CdTe detector

Hybrid photon‐counting detectors are widely established at third‐generation synchrotron facilities and the specifications of the Pilatus3 X CdTe were quickly recognized as highly promising in charge‐density investigations. This is mainly attributable to the detection efficiency in the high‐energy X‐...

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Published in:	Journal of applied crystallography Vol. 53; no. 3; pp. 635 - 649
Main Authors:	Krause, Lennard, Tolborg, Kasper, Grønbech, Thomas Bjørn Egede, Sugimoto, Kunihisa, Iversen, Bo Brummerstedt, Overgaard, Jacob
Format:	Journal Article
Language:	English
Published:	5 Abbey Square, Chester, Cheshire CH1 2HU, England International Union of Crystallography 01.06.2020 Blackwell Publishing Ltd
Subjects:	Attenuation Charge density Crystallography Data processing Detectors Diffraction electron density Fluxes hybrid single‐photon‐counting area detectors inorganic chemistry materials science Model accuracy Noise levels Photon counters Photons Research Papers Structure factor Synchrotron radiation Synchrotrons Systematic errors inorganic chemistry electron density materials science synchrotron radiation hybrid single-photon-counting area detectors
ISSN:	1600-5767, 0021-8898, 1600-5767
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Abstract	Hybrid photon‐counting detectors are widely established at third‐generation synchrotron facilities and the specifications of the Pilatus3 X CdTe were quickly recognized as highly promising in charge‐density investigations. This is mainly attributable to the detection efficiency in the high‐energy X‐ray regime, in combination with a dynamic range and noise level that should overcome the perpetual problem of detecting strong and weak data simultaneously. These benefits, however, come at the expense of a persistent problem for high diffracted beam flux, which is particularly problematic in single‐crystal diffraction of materials with strong scattering power and sharp diffraction peaks. Here, an in‐depth examination of data collected on an inorganic material, FeSb2, and an organic semiconductor, rubrene, revealed systematic differences in strong intensities for different incoming beam fluxes, and the implemented detector intensity corrections were found to be inadequate. Only significant beam attenuation for the collection of strong reflections was able to circumvent this systematic error. All data were collected on a bending‐magnet beamline at a third‐generation synchrotron radiation facility, so undulator and wiggler beamlines and fourth‐generation synchrotrons will be even more prone to this error. On the other hand, the low background now allows for an accurate measurement of very weak intensities, and it is shown that it is possible to extract structure factors of exceptional quality using standard crystallographic software for data processing (SAINT‐Plus, SADABS and SORTAV), although special attention has to be paid to the estimation of the background. This study resulted in electron‐density models of substantially higher accuracy and precision compared with a previous investigation, thus for the first time fulfilling the promise of photon‐counting detectors for very accurate structure factor measurements. Detailed analysis of the high‐flux deficiencies of pixel‐array detectors leads to a protocol for the measurement of structure factors of unprecedented accuracy even for inorganic materials, and this significantly advances the prospects for experimental electron‐density investigations.
AbstractList	Hybrid photon‐counting detectors are widely established at third‐generation synchrotron facilities and the specifications of the Pilatus3 X CdTe were quickly recognized as highly promising in charge‐density investigations. This is mainly attributable to the detection efficiency in the high‐energy X‐ray regime, in combination with a dynamic range and noise level that should overcome the perpetual problem of detecting strong and weak data simultaneously. These benefits, however, come at the expense of a persistent problem for high diffracted beam flux, which is particularly problematic in single‐crystal diffraction of materials with strong scattering power and sharp diffraction peaks. Here, an in‐depth examination of data collected on an inorganic material, FeSb2, and an organic semiconductor, rubrene, revealed systematic differences in strong intensities for different incoming beam fluxes, and the implemented detector intensity corrections were found to be inadequate. Only significant beam attenuation for the collection of strong reflections was able to circumvent this systematic error. All data were collected on a bending‐magnet beamline at a third‐generation synchrotron radiation facility, so undulator and wiggler beamlines and fourth‐generation synchrotrons will be even more prone to this error. On the other hand, the low background now allows for an accurate measurement of very weak intensities, and it is shown that it is possible to extract structure factors of exceptional quality using standard crystallographic software for data processing (SAINT‐Plus, SADABS and SORTAV), although special attention has to be paid to the estimation of the background. This study resulted in electron‐density models of substantially higher accuracy and precision compared with a previous investigation, thus for the first time fulfilling the promise of photon‐counting detectors for very accurate structure factor measurements. Detailed analysis of the high‐flux deficiencies of pixel‐array detectors leads to a protocol for the measurement of structure factors of unprecedented accuracy even for inorganic materials, and this significantly advances the prospects for experimental electron‐density investigations. Detailed analysis of the high-flux deficiencies of pixel-array detectors leads to a protocol for the measurement of structure factors of unprecedented accuracy even for inorganic materials, and this significantly advances the prospects for experimental electron-density investigations. Hybrid photon-counting detectors are widely established at third-generation synchrotron facilities and the specifications of the Pilatus3 X CdTe were quickly recognized as highly promising in charge-density investigations. This is mainly attributable to the detection efficiency in the high-energy X-ray regime, in combination with a dynamic range and noise level that should overcome the perpetual problem of detecting strong and weak data simultaneously. These benefits, however, come at the expense of a persistent problem for high diffracted beam flux, which is particularly problematic in single-crystal diffraction of materials with strong scattering power and sharp diffraction peaks. Here, an in-depth examination of data collected on an inorganic material, FeSb2, and an organic semiconductor, rubrene, revealed systematic differences in strong intensities for different incoming beam fluxes, and the implemented detector intensity corrections were found to be inadequate. Only significant beam attenuation for the collection of strong reflections was able to circumvent this systematic error. All data were collected on a bending-magnet beamline at a third-generation synchrotron radiation facility, so undulator and wiggler beamlines and fourth-generation synchrotrons will be even more prone to this error. On the other hand, the low background now allows for an accurate measurement of very weak intensities, and it is shown that it is possible to extract structure factors of exceptional quality using standard crystallographic software for data processing (SAINT-Plus, SADABS and SORTAV), although special attention has to be paid to the estimation of the background. This study resulted in electron-density models of substantially higher accuracy and precision compared with a previous investigation, thus for the first time fulfilling the promise of photon-counting detectors for very accurate structure factor measurements. Hybrid photon-counting detectors are widely established at third-generation synchrotron facilities and the specifications of the Pilatus3 X CdTe were quickly recognized as highly promising in charge-density investigations. This is mainly attributable to the detection efficiency in the high-energy X-ray regime, in combination with a dynamic range and noise level that should overcome the perpetual problem of detecting strong and weak data simultaneously. These benefits, however, come at the expense of a persistent problem for high diffracted beam flux, which is particularly problematic in single-crystal diffraction of materials with strong scattering power and sharp diffraction peaks. Here, an in-depth examination of data collected on an inorganic material, FeSb , and an organic semiconductor, rubrene, revealed systematic differences in strong intensities for different incoming beam fluxes, and the implemented detector intensity corrections were found to be inadequate. Only significant beam attenuation for the collection of strong reflections was able to circumvent this systematic error. All data were collected on a bending-magnet beamline at a third-generation synchrotron radiation facility, so undulator and wiggler beamlines and fourth-generation synchrotrons will be even more prone to this error. On the other hand, the low background now allows for an accurate measurement of very weak intensities, and it is shown that it is possible to extract structure factors of exceptional quality using standard crystallographic software for data processing ( , and ), although special attention has to be paid to the estimation of the background. This study resulted in electron-density models of substantially higher accuracy and precision compared with a previous investigation, thus for the first time fulfilling the promise of photon-counting detectors for very accurate structure factor measurements. Hybrid photon‐counting detectors are widely established at third‐generation synchrotron facilities and the specifications of the Pilatus3 X CdTe were quickly recognized as highly promising in charge‐density investigations. This is mainly attributable to the detection efficiency in the high‐energy X‐ray regime, in combination with a dynamic range and noise level that should overcome the perpetual problem of detecting strong and weak data simultaneously. These benefits, however, come at the expense of a persistent problem for high diffracted beam flux, which is particularly problematic in single‐crystal diffraction of materials with strong scattering power and sharp diffraction peaks. Here, an in‐depth examination of data collected on an inorganic material, FeSb2, and an organic semiconductor, rubrene, revealed systematic differences in strong intensities for different incoming beam fluxes, and the implemented detector intensity corrections were found to be inadequate. Only significant beam attenuation for the collection of strong reflections was able to circumvent this systematic error. All data were collected on a bending‐magnet beamline at a third‐generation synchrotron radiation facility, so undulator and wiggler beamlines and fourth‐generation synchrotrons will be even more prone to this error. On the other hand, the low background now allows for an accurate measurement of very weak intensities, and it is shown that it is possible to extract structure factors of exceptional quality using standard crystallographic software for data processing (SAINT‐Plus, SADABS and SORTAV), although special attention has to be paid to the estimation of the background. This study resulted in electron‐density models of substantially higher accuracy and precision compared with a previous investigation, thus for the first time fulfilling the promise of photon‐counting detectors for very accurate structure factor measurements. Hybrid photon-counting detectors are widely established at third-generation synchrotron facilities and the specifications of the Pilatus3 X CdTe were quickly recognized as highly promising in charge-density investigations. This is mainly attributable to the detection efficiency in the high-energy X-ray regime, in combination with a dynamic range and noise level that should overcome the perpetual problem of detecting strong and weak data simultaneously. These benefits, however, come at the expense of a persistent problem for high diffracted beam flux, which is particularly problematic in single-crystal diffraction of materials with strong scattering power and sharp diffraction peaks. Here, an in-depth examination of data collected on an inorganic material, FeSb2, and an organic semiconductor, rubrene, revealed systematic differences in strong intensities for different incoming beam fluxes, and the implemented detector intensity corrections were found to be inadequate. Only significant beam attenuation for the collection of strong reflections was able to circumvent this systematic error. All data were collected on a bending-magnet beamline at a third-generation synchrotron radiation facility, so undulator and wiggler beamlines and fourth-generation synchrotrons will be even more prone to this error. On the other hand, the low background now allows for an accurate measurement of very weak intensities, and it is shown that it is possible to extract structure factors of exceptional quality using standard crystallographic software for data processing (SAINT-Plus, SADABS and SORTAV), although special attention has to be paid to the estimation of the background. This study resulted in electron-density models of substantially higher accuracy and precision compared with a previous investigation, thus for the first time fulfilling the promise of photon-counting detectors for very accurate structure factor measurements.Hybrid photon-counting detectors are widely established at third-generation synchrotron facilities and the specifications of the Pilatus3 X CdTe were quickly recognized as highly promising in charge-density investigations. This is mainly attributable to the detection efficiency in the high-energy X-ray regime, in combination with a dynamic range and noise level that should overcome the perpetual problem of detecting strong and weak data simultaneously. These benefits, however, come at the expense of a persistent problem for high diffracted beam flux, which is particularly problematic in single-crystal diffraction of materials with strong scattering power and sharp diffraction peaks. Here, an in-depth examination of data collected on an inorganic material, FeSb2, and an organic semiconductor, rubrene, revealed systematic differences in strong intensities for different incoming beam fluxes, and the implemented detector intensity corrections were found to be inadequate. Only significant beam attenuation for the collection of strong reflections was able to circumvent this systematic error. All data were collected on a bending-magnet beamline at a third-generation synchrotron radiation facility, so undulator and wiggler beamlines and fourth-generation synchrotrons will be even more prone to this error. On the other hand, the low background now allows for an accurate measurement of very weak intensities, and it is shown that it is possible to extract structure factors of exceptional quality using standard crystallographic software for data processing (SAINT-Plus, SADABS and SORTAV), although special attention has to be paid to the estimation of the background. This study resulted in electron-density models of substantially higher accuracy and precision compared with a previous investigation, thus for the first time fulfilling the promise of photon-counting detectors for very accurate structure factor measurements. Hybrid photon-counting detectors are widely established at third-generation synchrotron facilities and the specifications of the Pilatus3 X CdTe were quickly recognized as highly promising in charge-density investigations. This is mainly attributable to the detection efficiency in the high-energy X-ray regime, in combination with a dynamic range and noise level that should overcome the perpetual problem of detecting strong and weak data simultaneously. These benefits, however, come at the expense of a persistent problem for high diffracted beam flux, which is particularly problematic in single-crystal diffraction of materials with strong scattering power and sharp diffraction peaks. Here, an in-depth examination of data collected on an inorganic material, FeSb 2 , and an organic semiconductor, rubrene, revealed systematic differences in strong intensities for different incoming beam fluxes, and the implemented detector intensity corrections were found to be inadequate. Only significant beam attenuation for the collection of strong reflections was able to circumvent this systematic error. All data were collected on a bending-magnet beamline at a third-generation synchrotron radiation facility, so undulator and wiggler beamlines and fourth-generation synchrotrons will be even more prone to this error. On the other hand, the low background now allows for an accurate measurement of very weak intensities, and it is shown that it is possible to extract structure factors of exceptional quality using standard crystallographic software for data processing ( SAINT-Plus , SADABS and SORTAV ), although special attention has to be paid to the estimation of the background. This study resulted in electron-density models of substantially higher accuracy and precision compared with a previous investigation, thus for the first time fulfilling the promise of photon-counting detectors for very accurate structure factor measurements.
Author	Grønbech, Thomas Bjørn Egede Sugimoto, Kunihisa Iversen, Bo Brummerstedt Krause, Lennard Tolborg, Kasper Overgaard, Jacob
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Keywords	inorganic chemistry electron density materials science synchrotron radiation hybrid single-photon-counting area detectors
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Snippet	Hybrid photon‐counting detectors are widely established at third‐generation synchrotron facilities and the specifications of the Pilatus3 X CdTe were quickly... Hybrid photon-counting detectors are widely established at third-generation synchrotron facilities and the specifications of the Pilatus3 X CdTe were quickly... Detailed analysis of the high-flux deficiencies of pixel-array detectors leads to a protocol for the measurement of structure factors of unprecedented accuracy...
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SubjectTerms	Attenuation Charge density Crystallography Data processing Detectors Diffraction electron density Fluxes hybrid single‐photon‐counting area detectors inorganic chemistry materials science Model accuracy Noise levels Photon counters Photons Research Papers Structure factor Synchrotron radiation Synchrotrons Systematic errors
Title	Accurate high‐resolution single‐crystal diffraction data from a Pilatus3 X CdTe detector
URI	https://onlinelibrary.wiley.com/doi/abs/10.1107%2FS1600576720003775 https://www.ncbi.nlm.nih.gov/pubmed/32684879 https://www.proquest.com/docview/2408816847 https://www.proquest.com/docview/2425591422 https://pubmed.ncbi.nlm.nih.gov/PMC7312157
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