[η6-1-Chloro-2-(pyrrolidin-1-yl)benzene](η5-cyclopentadienyl)iron(II) hexafluoridophosphate and (η5-cyclopentadienyl){2-[η6-2-(pyrrolidin-1-yl)phenyl]phenol}iron(II) hexafluoridophosphate

Hendsbee, Arthur D.; Masuda, Jason D.; Piórko, Adam

doi:10.1107/s0108270111049407

Acta Crystallogr C

2011

DOI: 10.1107/s0108270111049407

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[η⁶-1-Chloro-2-(pyrrolidin-1-yl)benzene](η⁵-cyclopentadienyl)iron(II) hexafluoridophosphate and (η⁵-cyclopentadienyl){2-[η⁶-2-(pyrrolidin-1-yl)phenyl]phenol}iron(II) hexafluoridophosphate

Arthur D. Hendsbee

Jason D. Masuda

Adam Piórko

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Cited by 2 publications

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Absolute-structure reports

Flack

2013

Acta Crystallogr C

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All the 139 noncentrosymmetric crystal structures published in Acta Crystallographica Section C between January 2011 and November 2012 inclusive have been used as the basis of a detailed study of the reporting of absolute structure. These structure determinations cover a wide range of space groups, chemical composition and resonant-scattering contribution. Defining A and D as the average and difference of the intensities of Friedel opposites, their level of fit has been examined using 2AD and selected-D plots. It was found, regardless of the expected resonant-scattering contribution to Friedel opposites, that the Friedel-difference intensities are often dominated by random uncertainty and systematic error. An analysis of data collection strategy is provided. It is found that crystal-structure determinations resulting in a Flack parameter close to 0.5 may not necessarily be from crystals twinned by inversion. Friedifstat is shown to be a robust estimator of the resonant-scattering contribution to Friedel opposites, very little affected by the particular space group of a structure nor by the occupation of special positions. There is considerable confusion in the text of papers presenting achiral noncentrosymmetric crystal structures. Recommendations are provided for the optimal way of treating noncentrosymmetric crystal structures for which the experimenter has no interest in determining the absolute structure.

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Absolute-structure reports

Flack

2013

Acta Crystallogr C

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Absolute structure determination usingCRYSTALS

2016

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A study of post-refinement absolute structure determination using previously published data was carried out using the CRYSTALS software package. We show that absolute structure determination may be carried out optimally using the analyses available in CRYSTALS, and that it is not necessary to have the separate procedures absolute structure determination and no interest in absolute structure as proposed by Flack [Chimia (2014), 68, 26-30].

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[η⁶-1-Chloro-2-(pyrrolidin-1-yl)benzene](η⁵-cyclopentadienyl)iron(II) hexafluoridophosphate and (η⁵-cyclopentadienyl){2-[η⁶-2-(pyrrolidin-1-yl)phenyl]phenol}iron(II) hexafluoridophosphate

Cited by 2 publications

References 18 publications

Absolute-structure reports

Absolute-structure reports

Absolute structure determination usingCRYSTALS

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