Chemical Crystallography: when are ‘ bad data’ ‘good data’?

What makes a crystal structure report valid?

(2018) Anthony L. Spek   INORGANICA CHIMICA ACTA

Probing the accuracy and precision of Hirshfeld atom refinement with HARt interfaced with Olex2

(2018) Malte Fugel et al.   IUCrJ

Unexpected behaviour in derivatives of Barluenga's reagent, Hal(Coll)2X (Coll = 2,4,6-trimethyl pyridine, collidine; Hal = I, Br; X = PF6, ClO4 & BF4)

(2018) Lewis C. F. Morgan et al.   CHEMICAL COMMUNICATIONS

Some experimental aspects of absolute configuration determination using single crystal X-ray diffraction

(2017) Amber L. Thompson et al.   TETRAHEDRON-ASYMMETRY

Raw diffraction data preservation and reuse: overview, update on practicalities and metadata requirements

(2017) Loes M. J. Kroon-Batenburg et al.   IUCrJ

The science is in the data

(2017) John R. Helliwell et al.   IUCrJ

Safeguarding Structural Data Repositories against Bad Apples

(2016) Wladek Minor et al.   STRUCTURE

Yes, one can obtain better quality structures from routine X-ray data collection

(2016) W. Fabiola Sanjuan-Szklarz et al.   IUCrJ

Identification of rogue datasets in serial crystallography

(2016) Greta Assmann et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Hydrogen atoms can be located accurately and precisely by x-ray crystallography

(2016) M. Woinska et al.   Science Advances

Palladium-catalyzed direct arylation and cyclization of o-iodobiaryls to a library of tetraphenylenes

(2016) Chendan Zhu et al.   Scientific Reports

Corrigendum: Crystallographic Snapshot of an Arrested Intermediate in the Biomimetic Activation of CO2

(2015) Sarah L. Ackermann et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Crystal structures of increasingly large molecules: meeting the challenges with CRYSTALS software

(2015) Pascal Parois et al.   Chemistry Central Journal

Assessing and maximizing data quality in macromolecular crystallography

(2015) P Andrew Karplus et al.   CURRENT OPINION IN STRUCTURAL BIOLOGY

One hundred years of diffuse scattering

(2015) T.R. Welberry et al.   Crystallography Reviews

The interdependence of wavelength, redundancy and dose on a sulfur SAD experiment

(2015) M. Cianci et al.   ACTA CRYSTALLOGRAPHICA SECTION A

From hot to cool and more for less: new developments for structural biology

(2015) Elspeth F. Garman   ACTA CRYSTALLOGRAPHICA SECTION A

The recognition of endocytic signal sequences by the AP2 complex

(2015) P. Evans et al.   ACTA CRYSTALLOGRAPHICA SECTION A

Bananas, pears and other fruitful discussions: modelling atomic motions in molecules

(2015) C. A. Morrison et al.   ACTA CRYSTALLOGRAPHICA SECTION A

Crystallographic Snapshot of an Arrested Intermediate in the Biomimetic Activation of CO2

(2014) Sarah L. Ackermann et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Toward the Understanding of Modulation in Molecular Materials: Barluenga’s Reagent and its Analogues.

(2014) Yejin Kim et al.   CRYSTAL GROWTH & DESIGN

The R-factor gap in macromolecular crystallography: an untapped potential for insights on accurate structures

(2014) James M. Holton et al.   FEBS Journal

The Synthesis and Crystal Structure of Cbz-[(1R,2S)-ACPC]3-OH: A Tripeptide Derived from the β-Amino Acid (1R,2S)-Cispentacin

(2014) Stephen G. Davies et al.   JOURNAL OF CHEMICAL CRYSTALLOGRAPHY

The use of partial observations, partial models and partial residuals to improve the least-squares refinement of crystal structures

(2013) A. David Rae   Crystallography Reviews

Applications of leverage analysis in structure refinement

(2012) Simon Parsons et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Synthesis and Characterization of a Rhodium(I)  -Alkane Complex in the Solid State

(2012) S. D. Pike et al.   SCIENCE

Linking Crystallographic Model and Data Quality

(2012) P. A. Karplus et al.   SCIENCE

Using molecular-dynamics simulations to understand and improve the treatment of anharmonic vibrations. I. Study of positional parameters

(2011) Anthony M. Reilly et al.   ACTA CRYSTALLOGRAPHICA SECTION A

Using molecular-dynamics simulations to understand and improve the treatment of anharmonic vibrations. II. Developing and assessing new Debye–Waller factors

(2011) Anthony M. Reilly et al.   ACTA CRYSTALLOGRAPHICA SECTION A

Some thoughts about the single crystal growth of small molecules

(2011) Bernhard Spingler et al.   CRYSTENGCOMM

CRYSTALSenhancements: absolute structure determination

(2011) Amber L. Thompson et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Low-energy contamination of Mo microsource X-ray radiation: analysis and solution of the problem

(2011) Piero Macchi et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Changing and challenging times for service crystallography

(2011) Simon J. Coles et al.   Chemical Science

Drawing an elephant with four complex parameters

(2010) Jürgen Mayer et al.   AMERICAN JOURNAL OF PHYSICS

Using thet-distribution to improve the absolute structure assignment with likelihood calculations

(2010) Rob W. W. Hooft et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

CRYSTALSenhancements: dealing with hydrogen atoms in refinement

(2010) Richard I. Cooper et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

The glass transition and relaxation behavior of bulk water and a possible relation to confined water

(2010) Jan Swenson et al.   JOURNAL OF CHEMICAL PHYSICS

Bis-Anthracene Fused Porphyrins: Synthesis, Crystal Structure, and Near-IR Absorption

(2010) Nicola K. S. Davis et al.   ORGANIC LETTERS

From tropos to atropos: 5,5′-bridged 2,2′-bis(diphenylphosphino)biphenyls as chiral ligands for highly enantioselective palladium-catalyzed hydrogenation of α-phthalimide ketones

(2010) Changqing Wang et al.   TETRAHEDRON LETTERS

Handling cell errors in crystallographic data

(2010) James Haestier   Crystallography Reviews

A non-mathematical introduction to the superspace description of modulated structures

(2009) Trixie Wagner et al.   ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE

Space groupsP1 andCc: how are they doing?

(2009) Richard E. Marsh   ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE

Structure validation in chemical crystallography

(2009) Anthony L. Spek   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

A comparison of a microfocus X-ray source and a conventional sealed tube for crystal structure determination

(2009) Thomas Schulz et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Practical suggestions for better crystal structures

(2009) Peter Müller   Crystallography Reviews

X-ray structure refinement using aspherical atomic density functions obtained from quantum-mechanical calculations

(2008) Dylan Jayatilaka et al.   ACTA CRYSTALLOGRAPHICA SECTION A

Resin-assisted solvothermal synthesis of metal–organic frameworks

(2008) Yi Du et al.   CHEMICAL COMMUNICATIONS

Structure refinement: some background theory and practical strategies

(2008) David Watkin   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Incorporation of a new design of backing seat and anvil in a Merrill–Bassett diamond anvil cell

(2008) Stephen A. Moggach et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

To Flip or Not To Flip? Assessing the Inversion Barrier of the Tetraphenylene Framework with Enantiopure 2,15-Dideuteriotetraphenylene and 2,7-Dimethyltetraphenylene

(2008) Hui Huang et al.   JOURNAL OF ORGANIC CHEMISTRY