10th Canadian Chemical Crystallography Workshop (CCCW19)

26th – 29th May 2019, Montreal, QC

The program will consist of short lectures and demonstrations throughout the meeting. We will cover sample selection and mounting, optimizing data collection, diffraction theory, symmetry and space groups, reciprocal space, integration of data, structure solution and model building, refinement, and analyses and presentation of the derived data. Students will be solving and refining structures starting almost immediately. We will have several experienced crystallographers helping the participants. Organic, inorganic, organometallic, and solid state crystals are all fair game.

It will be impossible to go into great detail on so many topics in such a short time, so we will be relying on a lot of 3D graphics, a lot of examples, and a lot of hands on experience to get the message across. Students will take home copies of the presentations, and some data sets to work on. They will also have results from their own projects. They should be able to handle routine crystal structure analyses after the course as well as some of the trickier cases.

The 2019 program can be found below. Daily start times are fixed. Everything else will depend on the students’ requests, and so the schedule may be subject to regular updates


Supplemental Material from current and previous CCCWs:

Link to Ilia Guzei’s Notes on Olex2

Northwestern University’s OLEX2 Cheat Sheet

Huub Kooijman’s Interpretation of crystal structure determinations

New for 2019

May 26

Basic Crystallography Crystals Bragg’s Law (Bruce)

Basic Crystallography Symmetry (Paul)

Basic Crystallography Data Collection and Processing (Jim and Louise)

Basic Crystallography Reciprocal Space (Paul)

OLEX2_Getting_Started_May_26_4pm (Louise)

Sample_Data_May_26_4pm (Louise)

May 27

Structure Factors Updated (Joe)

May 27 1:30pm: Olex2 – Disorder and Solvent Masks (Louise)

May 27 1:30pm: Example 1

May 27 1:30pm: Example 2

How to fit a fragment using OLEX2

Cambridge Structural Database Educational Resources May 27 4pm

May 28

Download for Crystals Executable (Mike)

Examples_May28_2019_9am (Mike)

Some PowerPoints on Twinning written by Regine Herbst-Irmer

Li2 Structure Factor Calculator (Scotty aka Jim)

2019 Extras

Horst Puschmann Presentation on HarT and OLEX2

Sample data sets and solutions


Practice Data for Squeezing a NonMerohedral Twin

Previous Supplemental Material

What to do with disorder

Crytals and Bragg’s Law (Amy)

Reciprocal Space (Jim, 215Mb wmv)

Databases (Amy)

Structure Factors (Jim, 114Mb wmv)

Mogul (Amy)

ConQuest (Amy)

XRD2 and XRD3 (Jim)

Campanarama (Chuck, 700Mb)

Electron localization-delocalization matrix (LDM) (Cherif)

Crystal Growing (Paul)

Structure Finalization (Louise)

CIF-file and validation

Absolute configuration

Bonus: 2008 TwinRotMat presentation by Ton Spek