Crystallography Resources

What is Single Crystal X-ray diffraction...?

Crystallography Tree

Crystallography Referee Access Structure

Forthcoming Crystallographic Meetings

Crystallography Horror Museum

SOP – Bruker Quest Diffractometer with sealed tube Mo source

Space Group List

SHELX Cards

PLATON Sub Keywords

Crystal growth-related papers and tutorials…

· Some thoughts about the single crystal growth of small molecules

· Growing crystals that will make your crystallographer happy

· Crystal growing

· Websites about crystallization

· Chemistry and crystal growth

· Crystal growth, evaluation and handling

· Crystal handling at low temperatures

· Growing single crystals

· Advice for crystallization

· Crystallization in gels

· A simple method to perform liquid diffusion crystallization

· Crystallization of low-molecular-weight organic compounds for X-ray crystallography

· Solvents and X-ray crystallography

· Growth and characterization of small molecule organic crystals

· Crystallization (book)

· Crystals and crystal growing (book)

· Growing single crystals of small molecules by thermal re-crystallization, a viable option even for minute amounts of material?

X-ray crystallography, crystal structure solution and refinement notes & tutorials…

· Crystallography teaching pamphlets IUCr

· Structure Solution

· What is a crystallographer?

· The SHELX manual/*

· Crystal structure refinement with SHELX

· Crystal structure refinement: a crystallographer's guide to SHELX

· Refinement of X-ray crystal structures

· New tricks of the trade for crystal structure refinement

· Solving & refining structures with WinGX

· Structure Solution and Refinement with Olex2

· Practical suggestions for better crystal structures

· Crystal structure determination: a critical view

Advanced single crystal analysis tutorials…

· Analysis of crystals twinned by non-merohedry (cell_now and twinabs are included)

· Treating non-merohedrally twinned crystal data

· Refinement of disorder with SHELXL

· Instruction for using PLATON squeeze for disorder

· Atomic form factors calculation

Powder diffraction, concept and tutorials…

· Basics of X-ray Diffraction

· Ab initio structure determination via powder X-ray diffraction

· Direct space methods of structure determination from powder diffraction: principles, guidelines and perspectives

· Principles and applications of powder diffraction (Book)

· Solving Crystal Structure from Powder Diffraction Data (Chapter)

· Powder structure determination through direct method

· Tutorial on magnetic structure determination and refinement using neutron powder diffraction and FULLPROF

· Powder Diffraction Structure Determination and Refinement (Basic insight)

· IUCr newsletter: Structure determination from powder diffraction data

· Extinction symbols and corresponding space groups

Important software for crystallography and charge density computing…

· SHELX WinGX PLATON ORTEP Olex2 XSeed ShelXle XSHELL SAINT SADABS DirAx XPREP RLATT CELL_NOW TWINABS checkCIF enCIFer Mercury ConQuest Vista Structure Finder CellCheckCSD EXPO-2014 TOPAS TOPAS-Academic GSAS Reflex FullProf EXPO-2014 DASH TREOR DICVOL McMaille ChekCell PowderCell HKL5 Tools 2twin PIXEL Oscail NCImilano Crystal Explorer XD2016 MoPro AIMALL Chemcraft Avogadro VESTA Ghostscript GSview FinalCIF

Online Software...

· Topology finder

· Lattice Pseudosymmetry Calculation

· Bravais Lattice Determination Interface

· Final CIF - Finalize CIF without hassle

· Crystal Toolkit (coordination environment)

· Anomalous Scattering Coefficients

· CIF Merging

· DNA Sequence to Structure

Important websites and databases related to crystallography…

· Database of Educational Crystallographic Online Resources (DECOR)

· checkCIF

· CCDC

· Crystallography open database

· ICDD

· ICSD

· IUCr

· SHELX

· International tables for crystallography

· X-ray data booklet

· CrystaLinks - A crystallographer's miscellany

· Symmetry

· Absolute Structure Determination - Hooft

· Space Group Details

· Bilbao crystallographic server

· Crystal and structural chemistry, Utrecht University

· Council for scientific research - Crystallography

· Department of chemistry & biochemistry chemical crystallography laboratory - University of Oklahoma

· Finalize CIF files without hassle

· X-ray anomalous scattering

· X-ray diffraction laboratory, TAMU

· Molecular and solid state physics (Crystallography, Spectroscopy and Solid-State Chemistry/Physics)

· Statistical descriptors in crystallography

· Crystallography for High-School Students

· Concise Space-Group Symbols

Video tutorials…

· LT SC-XRD simulated to RT powder pattern (Refinement for both thermal expansion and phase change)

· MIT Open Course-Ware: Introduction to Crystallography

· Single Crystal Diffractometer 3D Model

Advanced papers/notes/chapters...

· Computing Rcomplete and Tickle's conjecture

· Triplet and quartet relationships and the `positivity' postulate

. Location of Terminal Hydride Ligands in Transition Metal Hydrides

. The mean-square Friedel intensity difference in P1 with a centrosymmetric substructure

. Absolute structure and absolute configuration

. Reporting and evaluating absolute-structure and absolute-configuration determinations

. Partial Polar Ambiguity

. Topological Analysis using ToposPro

. Troublesome Crystal Structures: Prevention, Detection, and Resolution

. Distortions, deviations and alternative facts: reliability in crystallography

. Molecule-in-Cluster computations for Disorder

. A Beginner’s Guide to Radiation Damage

Crystal Picking & Mounting Tools & Oils...

. TAMU List by Joseph Reibenspies

. TED PELLA, INC

. MiTeGen: Crystal Mounts and Loops

. Paratone-N Oil

. NVH Oil for RT Analysis

. Low-Temp Basin

Microscopy...

. Birefringent Crystals in Polarized Light

. Polarized Light Microscopy

General...

. NMR Database

. NMR Solvent Peaks 1

. NMR Solvent Peaks 2

. Miscibility of Solvents

. JOES Judd Ofelt Software for Eu3+

. LUMPAC Judd Ofelt Software for all the lanthanides

. LED Color Calculator

Postdoctoral Fellowships...

. Miller Postdoctoral Fellowships

. CHASE Postdoctoral Fellowships

. Penn’s Provost’s Postdoctoral Fellowship [US citizens or permanent residents]

. CHOP Postdoctoral Fellowship [US citizens or permanent residents]

. PennPort Postdoctoral Fellowship [US citizens or permanent residents]

. Vagelos Institute Postdoctoral Fellowship

. NSF eFellow Postdoctoral Fellowship [US citizens or permanent residents]

. Agilent Postdoctoral Fellowships

. President's Postdoctoral Fellowship Program, UMN