Crystallographic education in the 21st century

Gražulis, S.; Sarjeant, Amy A.; Moeck, Peter; Stone-Sundberg, Jennifer; Snyder, Trevor; Kaminsky, Werner; Oliver, Allen G.; Stern, Charlotte L.; Rychkov, Denis A.; Losev, Evgeniy A.; Болдырева, Е. В.; Tanski, Joseph M.; Bernstein, Joel; Rabeh, Wael M.; Kantardjieff, Katherine A.

doi:10.1107/s1600576715016830

Cited by 32 publications

(23 citation statements)

References 45 publications

(58 reference statements)

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“…Moreover, our own experience in disseminating knowledge as well as that of other colleagues elsewhere in the world regularly demonstrates that nonacademic teaching aids are very attractive means to talk about crystallography (and all sciences) to non-specialists. A lot of very interesting media have been developed in that sense, especially since 2014, International Year of Crystallography (https://www.iycr2014.org/learn/educational-materials), and include exhibitions, games, comics, workshops, crystal growing competitions and radio broadcasts (Orlov et al, 2006;Garcia-Ruiz et al, 2015;Hodeau & Guinebretiere, 2015;Graz ˇulis et al, 2015;Van Meervelt, 2017;Gratias & Ravy, 2018;Casas, 2020). Scientific studies (Murphy et al, 2004;Weinberg et al, 2019) and testimonials (Zheng et al, 2018) also show that the wider public and school/college students are generally very enthusiastic about the idea of meeting laboratory staff, researchers and engineers, to discuss their research or more general scientific subjects.…”

Section: Motivationmentioning

confidence: 99%

CRISTAL-ITE: a single-crystal X-ray diffractometer scale model for scientific dissemination

Giorgi¹,

Berchadsky²

2022

J Appl Cryst

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This article presents the design and manufacture of an automated scale model of a four-circle single-crystal X-ray diffractometer that can be used for scientific dissemination. The purpose of this device is to reach out to the wider public and students to introduce them in an entertaining way to one of the laboratory apparatuses to which they do not usually have access, to talk to them about crystallography in the broadest sense, to develop concepts in various fields of science and technology, and to initiate interest and discussions. The main technical aspects of the project are described, with the expectation that such an approach could be useful to anyone involved in scientific dissemination and could be developed for other laboratory equipment and other disciplines. This kind of device can also be the subject of scientific and technological projects in close collaboration with educational institutions.

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Section: Motivationmentioning

confidence: 99%

CRISTAL-ITE: a single-crystal X-ray diffractometer scale model for scientific dissemination

Giorgi¹,

Berchadsky²

2022

J Appl Cryst

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“…The difficulties of these calculations are compounded by the fact that the experimental results are generally presented in crystal spaces, which best represent the crystalline symmetry but which are not readily manipulated by those only familiar with everyday orthogonal Euclidean space described using Cartesian coordinates. Even for students who have the opportunity to perform a full X-ray structure determination (Kantardjieff, 2010;Chapuis, 2011;Aldeborgh et al, 2014;Gražulis et al, 2015), it appears that the structural details are obtained from the computational software, without students having the opportunity of acquainting themselves with the calculation methods.…”

Section: Introductionmentioning

confidence: 99%

From atoms to bonds, angles and torsions: molecular metrics from crystal space, and two Excel implementations

Glasser

2020

J Appl Cryst

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Values of molecular bond lengths, bond angles and (less frequently) bond torsion angles are readily available from databases, from crystallographic software, and/or from interactive molecular and crystal visualization programs such as Jmol. However, the methods used to calculate these values are less well known. In this paper, the computational methods are described in detail, and live Excel implementations, which permit readers to readily perform the calculations for their own molecular systems, are provided. The methods described apply to both fractional coordinates in crystal space and Cartesian coordinates in Euclidean space (space in which the geometric postulates of Euclid are valid) and are vector/matrix based. In their simplest computational form, they are applied as algebraic expansions which are summed. They are also available in matrix formulations, which are readily manipulated and calculated using the matrix functions of Excel. In particular, their general formulation as metric matrices is introduced. The methods in use are illustrated by a detailed example of the calculations. This contribution provides a significant practical application which can also act as motivation for the study of matrix mathematics with respect to its many uses in chemistry.

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“…3D printing is a rapidly growing and increasingly versatile method of conveying chemical information, particularly useful in pedagogy. [1][2][3] An admirable amount of effort from the chemical and crystallographic communities has rapidly advanced the tools available, from complex multistep processes requiring multiple pieces of software [3][4][5] to the ability to export crystallographic data to 3D printing files directly from common crystallographic software. [6][7][8] This allows for the routine printing of many structures, ranging from small molecules 6,7 through coordination polymers 6 and complex proteins.…”

Section: Introductionmentioning

confidence: 99%

Piecewise 3D Printing of Crystallographic Data for Post-Printing Construction

Brown¹,

Hartling²,

Tailor³

et al. 2019

Preprint

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A method of 3D printing complex or challenging structures by breaking them into parts with connectors, printing each part separately, and then assembling the structure post-printing has been developed. This has advantages such as multicoloured printing, framework optimization and reduction, print time reduction, and can be used to bypass print tray size limits. This method is particularly applicable to extended structures such as coordination polymers, metal-organic frameworks, and hydrogen bonding networks, but examples where it can be used to simplify the printing of small molecules are also shown.

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Crystallographic education in the 21st century

Abstract: Methods and outcomes for teaching crystallography in graduate, post-graduate and secondary school environments are presented. This is an extended report based on the ideas presented in the MS92 Microsymposium at the IUCr 23rd Congress and General Assembly in Montreal.

Cited by 32 publications

References 45 publications

CRISTAL-ITE: a single-crystal X-ray diffractometer scale model for scientific dissemination

CRISTAL-ITE: a single-crystal X-ray diffractometer scale model for scientific dissemination

From atoms to bonds, angles and torsions: molecular metrics from crystal space, and two Excel implementations

Piecewise 3D Printing of Crystallographic Data for Post-Printing Construction

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