Polymorph screening, 142–143, 156
Pressure annealing, 144
Pressure-transmitting medium (PTM), 147,
151–153, 171
Pseudo-steady-state measurements
continuous/pulsed excitation source, 219
endo-nitrito isomer, 221–223
excitation and decay processes, 219
excitation wavelength and power, 219
photo-induced isomerisation, 220
processes, 221
pulsed illumination source, 219
simulations, equilibration, 222
time-resolved experiments, 222
Pseudo-steady-state methodology, 244–245
decay kinetics measurements, 214–219
excitation kinetics measurements, 212–214
experimental setup, 209–211
static ground and excited states
(photostationary structures), 210
Pump-probe photocrystallography
data processing, 232–233
excitation sources, 226–227
linkage isomer systems, 223
vs. pump-multiprobe measurements, 224–
226
sample delivery, 231–232
sub-second linkage isomer studies, 234
3D molecular movies, 224
TR-SCXRD experiment, 224
X-ray detectors, 229–231
X-ray sources, 227–228
R
RATIO method, 248, 249, 259
Reaction cavity, 204, 205, 213, 254, 257
Recrystallisation
paracetamol, 148–150
piracetam, 149–151
Refinements
and analysis, 45
computing power, 51–52
crystallographic data, 124–125
crystal structure, 52–55
effect on model, 109–111
linear algebra description, 49–51
practical elements of, 45–49
structure, 105
validation of structure, 59–63
Reflection high-energy electron diffraction
(RHEED), 35
Restraints
crystallographic, 55–59
geometrical constraints, 124
leverage analysis, 61
model parameters, 65
Reverse-LIESST process, 254
Rietveld method, 255
S
Scientific process
controlling solid form, 124
crystallographic data driving, 124–125
CSP, 123
data science, 122
higher-resolution structural information,
122–123
Serial femtosecond crystallography (SFX), 231
Signal acquisition, 249
Single-crystal diffraction structure
computing, 127–128
data
infrastructure, 128–130
landscape, 130–131
instrumentation, 125–127
Single-crystal X-ray crystallography
optimum method, 241
photochemically induced chemical
reactions, 242
reversible/irreversible physical/chemical
process, 241
solid-state chemical process, 241
space averaging, 241
Single-crystal X-ray diffraction (SCXRD),
124, 148, 153, 201, 203, 228,
244, 253
Single-ion magnets (SIMs), 185
Single-shot diffraction methods, 250
Solid-state
cycloaddition process, 253
irreversible photoreactions, 253
kinetics, 234
microcrystalline powders, 203
monitoring chemical processes, 263
photochemical linkage isomerisation, 207
photocrystallographic experiments, 224
three-dimensional structural information,
242
Spin-crossover complexes, 185–186
Steady-state methodologies, 244–245
Stroboscopic/pump-probe methodologies,
245–247
Index
277
Pressure annealing, 144
Pressure-transmitting medium (PTM), 147,
151–153, 171
Pseudo-steady-state measurements
continuous/pulsed excitation source, 219
endo-nitrito isomer, 221–223
excitation and decay processes, 219
excitation wavelength and power, 219
photo-induced isomerisation, 220
processes, 221
pulsed illumination source, 219
simulations, equilibration, 222
time-resolved experiments, 222
Pseudo-steady-state methodology, 244–245
decay kinetics measurements, 214–219
excitation kinetics measurements, 212–214
experimental setup, 209–211
static ground and excited states
(photostationary structures), 210
Pump-probe photocrystallography
data processing, 232–233
excitation sources, 226–227
linkage isomer systems, 223
vs. pump-multiprobe measurements, 224–
226
sample delivery, 231–232
sub-second linkage isomer studies, 234
3D molecular movies, 224
TR-SCXRD experiment, 224
X-ray detectors, 229–231
X-ray sources, 227–228
R
RATIO method, 248, 249, 259
Reaction cavity, 204, 205, 213, 254, 257
Recrystallisation
paracetamol, 148–150
piracetam, 149–151
Refinements
and analysis, 45
computing power, 51–52
crystallographic data, 124–125
crystal structure, 52–55
effect on model, 109–111
linear algebra description, 49–51
practical elements of, 45–49
structure, 105
validation of structure, 59–63
Reflection high-energy electron diffraction
(RHEED), 35
Restraints
crystallographic, 55–59
geometrical constraints, 124
leverage analysis, 61
model parameters, 65
Reverse-LIESST process, 254
Rietveld method, 255
S
Scientific process
controlling solid form, 124
crystallographic data driving, 124–125
CSP, 123
data science, 122
higher-resolution structural information,
122–123
Serial femtosecond crystallography (SFX), 231
Signal acquisition, 249
Single-crystal diffraction structure
computing, 127–128
data
infrastructure, 128–130
landscape, 130–131
instrumentation, 125–127
Single-crystal X-ray crystallography
optimum method, 241
photochemically induced chemical
reactions, 242
reversible/irreversible physical/chemical
process, 241
solid-state chemical process, 241
space averaging, 241
Single-crystal X-ray diffraction (SCXRD),
124, 148, 153, 201, 203, 228,
244, 253
Single-ion magnets (SIMs), 185
Single-shot diffraction methods, 250
Solid-state
cycloaddition process, 253
irreversible photoreactions, 253
kinetics, 234
microcrystalline powders, 203
monitoring chemical processes, 263
photochemical linkage isomerisation, 207
photocrystallographic experiments, 224
three-dimensional structural information,
242
Spin-crossover complexes, 185–186
Steady-state methodologies, 244–245
Stroboscopic/pump-probe methodologies,
245–247
Index
277