Crystallographic restraints (cont.)
matrix algebra notation, 56
refinement software, 56
Crystal structure data
CIF, 94
crystallographic characterisation, 95
ICSD, 97, 105
meteoric rise, database, 97–98
small molecule crystallography community,
95
structure-driven independent research fields,
96–97
Crystal structure prediction (CSP), 62, 123, 173
Crystal structure refinement
and analysis, 45
computing power, 51–52
linear algebra description, 49–51
practical elements, 45–49
Cu-S-M9 unit cell, 182
Cyclopentanol, 160
D
Dalcetrapib, 173
Databases
biological integration, 117–118
classification in, 129
creation, 117
crystallographic, 26, 72, 103, 114, 130
knowledgebases, 114
molecular geometry, 115
non-bonded intermolecular interactions,
115–116
Data-driven methods
examples, 120–121
pharmaceuticals, 119–120
Data science, 72, 101, 122, 129, 131
Decay kinetics measurements, 214–219
Diamond anvil cells (DACs), 143
Diels-Alder cycloaddition reactions, 156
Diffract-and-destroy approach, 231, 251
Diffraction
atomic bomb, 27
electrons, 27
interconversion of hydrocarbons, 26
neutrons, 28, 30–32
powder X-ray diffraction, 28–30
Dinitrogen (N 2 ) systems, 208
E
Electron diffraction
fluorides and oxides, 34
LEED, 33
microscopy, 35–36
organic molecules, 33
organometallic chemistry, 33
RHEED, 35
structures, 32
European Synchrotron Radiation Facility
(ESRF), 251
Excitation kinetics measurements, 212–214
Excitation sources, 226–227
Excited state lifetimes, 243–244, 259
F
Fluconazole, 175
Fourier series, 22, 23
G
Galunisertib, 158
Grand Canonical Monte Carlo (GCMC)
simulations, 187
Graphical user interfaces (GUIs), 232
Ground-state structural model, 233
H
Hadamard transformation, 246
Halogenated compounds
compression of solids, 164–167
low-melting examples, 162–164
Heat annealing, 144
Hexamethylenetetramine, 155
Highly disordered resonant scatterers, 54–55
High-pressure crystallography
characterisation, 142
developments
large volume presses, 155–159
Merrill-Bassett DAC, 153–155
loading methods
compression, 151–153
low-melting compounds, 144–147
mixing product with PTM, 147
recrystallisation, 148–151
metal-organic framework materials, 142
organic materials, 159–178
polymorph screening, 142–143
standard methods, 143
thermodynamic space, 143
High-pressure recrystallisation techniques, 160
High pressure single-crystal techniques, 143
High-throughput process
automation, 88–89
availability, 90
data management, 90
remote access, 86–88
retention, 90
274
Index
matrix algebra notation, 56
refinement software, 56
Crystal structure data
CIF, 94
crystallographic characterisation, 95
ICSD, 97, 105
meteoric rise, database, 97–98
small molecule crystallography community,
95
structure-driven independent research fields,
96–97
Crystal structure prediction (CSP), 62, 123, 173
Crystal structure refinement
and analysis, 45
computing power, 51–52
linear algebra description, 49–51
practical elements, 45–49
Cu-S-M9 unit cell, 182
Cyclopentanol, 160
D
Dalcetrapib, 173
Databases
biological integration, 117–118
classification in, 129
creation, 117
crystallographic, 26, 72, 103, 114, 130
knowledgebases, 114
molecular geometry, 115
non-bonded intermolecular interactions,
115–116
Data-driven methods
examples, 120–121
pharmaceuticals, 119–120
Data science, 72, 101, 122, 129, 131
Decay kinetics measurements, 214–219
Diamond anvil cells (DACs), 143
Diels-Alder cycloaddition reactions, 156
Diffract-and-destroy approach, 231, 251
Diffraction
atomic bomb, 27
electrons, 27
interconversion of hydrocarbons, 26
neutrons, 28, 30–32
powder X-ray diffraction, 28–30
Dinitrogen (N 2 ) systems, 208
E
Electron diffraction
fluorides and oxides, 34
LEED, 33
microscopy, 35–36
organic molecules, 33
organometallic chemistry, 33
RHEED, 35
structures, 32
European Synchrotron Radiation Facility
(ESRF), 251
Excitation kinetics measurements, 212–214
Excitation sources, 226–227
Excited state lifetimes, 243–244, 259
F
Fluconazole, 175
Fourier series, 22, 23
G
Galunisertib, 158
Grand Canonical Monte Carlo (GCMC)
simulations, 187
Graphical user interfaces (GUIs), 232
Ground-state structural model, 233
H
Hadamard transformation, 246
Halogenated compounds
compression of solids, 164–167
low-melting examples, 162–164
Heat annealing, 144
Hexamethylenetetramine, 155
Highly disordered resonant scatterers, 54–55
High-pressure crystallography
characterisation, 142
developments
large volume presses, 155–159
Merrill-Bassett DAC, 153–155
loading methods
compression, 151–153
low-melting compounds, 144–147
mixing product with PTM, 147
recrystallisation, 148–151
metal-organic framework materials, 142
organic materials, 159–178
polymorph screening, 142–143
standard methods, 143
thermodynamic space, 143
High-pressure recrystallisation techniques, 160
High pressure single-crystal techniques, 143
High-throughput process
automation, 88–89
availability, 90
data management, 90
remote access, 86–88
retention, 90
274
Index