screening, 85–86
Home laboratory instrumentation
and synchrotron, 91–92
X-ray detectors, 74–76
X-ray sources, 73–74
Horizons, 63–64
Hybrid photon-counting (HPC), 230
4-Hydroxycyanobenzene, 151–152
I
Ibuprofen, 174–175
Illicit materials, 176–178
Independent atom model (IAM), 45–49, 60, 64
Indomethacin, 175
Inorganic Crystal Structure Database (ICSD),
97, 105, 113, 121
4-Iodobenzonitrile, 164, 165
Iodoform, 163
Irreversible solid-state photoreactions, 253
Isopropyl alcohol, 160
Isoreticular metal-organic frameworks
(IRMOFs), 186
J
Jahn-Teller axes, 183, 184
Johnson-Mehl-Avrami-Kolmogorov (JMAK)
model, 209, 212, 215, 217
L
Large volume presses
anti-solvent addition, 156–157
diffraction methods, 156
exemplar systems, 156
high-pressure phases, 155
hydraulic press, 155
organic compounds, 156
piston design, 156
polymorph screening, 156
quenching, high-pressure forms, 158–159
solution-mediated transformations, 158
L-arginine dihydrate, 155
Laser-on and laser-off intensities, 248
Lasers
intense pulses, 226
sources, 226
Laue diffraction techniques, 155
coherent non-equilibrium vibrational
relaxation, 263
crystalline environments, 261
[Cu(dmp)(dppe)]
+ cation, 259
electron density, 263
ground vs. excited state, 259, 260
luminescent properties, 260
monochromatic time-resolved techniques,
260
monoclinic polymorph with isosurfaces,
262
pink-beam, 260
quantum-mechanical calculations, 259
single-shot approach, 260
ultra-fast spin-state photoswitching, 262
Laue methods
advantage, 247
continuous X-ray beam, 249, 250
gated hybrid pixel detector, 249
laser-on and laser-off intensities, 248, 249
molecular and macromolecular
crystallographic experiments, 247
monochromatic X-ray radiation, 247
pink-Laue data, 248
pump-probe cycles, 248, 249
RATIO method, 248, 249
weighted least-squares scaling, 249
Least squares, 22, 44–47, 49–52, 54–56, 61, 63
Leverage analysis, 60–62, 65
Leverage databases
biological integration, 117–118
database creation, 117
knowledgebases, 114
molecular geometry, 115
non-bonded intermolecular interactions,
115–116
Ligand-to-metal charge transfer (LMCT), 260
Light-emitting diodes (LEDs), 210, 211,
226–227
Light-induced excited spin-state trapping
(LIESST), 253, 254, 261, 263
Light-on/light-off data collection strategy, 255
Linkage isomer systems
device development, 208–209
dinitrogen (N 2 ), 208
N-bound nitro form, 202
nitrite (NO 2 ¯), 203–206
nitrosyl (NO), 207
photo-switchable ligands, 203, 204
sulphur dioxide (SO 2 ), 207–208
transition metal centre, 201
Low-energy electron diffraction (LEED), 33
Low-melting compounds
aniline, pressure/temperature phase
diagram, 145–146
halogen bonding, 144
heat and pressure annealing, 144
Index
275
Home laboratory instrumentation
and synchrotron, 91–92
X-ray detectors, 74–76
X-ray sources, 73–74
Horizons, 63–64
Hybrid photon-counting (HPC), 230
4-Hydroxycyanobenzene, 151–152
I
Ibuprofen, 174–175
Illicit materials, 176–178
Independent atom model (IAM), 45–49, 60, 64
Indomethacin, 175
Inorganic Crystal Structure Database (ICSD),
97, 105, 113, 121
4-Iodobenzonitrile, 164, 165
Iodoform, 163
Irreversible solid-state photoreactions, 253
Isopropyl alcohol, 160
Isoreticular metal-organic frameworks
(IRMOFs), 186
J
Jahn-Teller axes, 183, 184
Johnson-Mehl-Avrami-Kolmogorov (JMAK)
model, 209, 212, 215, 217
L
Large volume presses
anti-solvent addition, 156–157
diffraction methods, 156
exemplar systems, 156
high-pressure phases, 155
hydraulic press, 155
organic compounds, 156
piston design, 156
polymorph screening, 156
quenching, high-pressure forms, 158–159
solution-mediated transformations, 158
L-arginine dihydrate, 155
Laser-on and laser-off intensities, 248
Lasers
intense pulses, 226
sources, 226
Laue diffraction techniques, 155
coherent non-equilibrium vibrational
relaxation, 263
crystalline environments, 261
[Cu(dmp)(dppe)]
+ cation, 259
electron density, 263
ground vs. excited state, 259, 260
luminescent properties, 260
monochromatic time-resolved techniques,
260
monoclinic polymorph with isosurfaces,
262
pink-beam, 260
quantum-mechanical calculations, 259
single-shot approach, 260
ultra-fast spin-state photoswitching, 262
Laue methods
advantage, 247
continuous X-ray beam, 249, 250
gated hybrid pixel detector, 249
laser-on and laser-off intensities, 248, 249
molecular and macromolecular
crystallographic experiments, 247
monochromatic X-ray radiation, 247
pink-Laue data, 248
pump-probe cycles, 248, 249
RATIO method, 248, 249
weighted least-squares scaling, 249
Least squares, 22, 44–47, 49–52, 54–56, 61, 63
Leverage analysis, 60–62, 65
Leverage databases
biological integration, 117–118
database creation, 117
knowledgebases, 114
molecular geometry, 115
non-bonded intermolecular interactions,
115–116
Ligand-to-metal charge transfer (LMCT), 260
Light-emitting diodes (LEDs), 210, 211,
226–227
Light-induced excited spin-state trapping
(LIESST), 253, 254, 261, 263
Light-on/light-off data collection strategy, 255
Linkage isomer systems
device development, 208–209
dinitrogen (N 2 ), 208
N-bound nitro form, 202
nitrite (NO 2 ¯), 203–206
nitrosyl (NO), 207
photo-switchable ligands, 203, 204
sulphur dioxide (SO 2 ), 207–208
transition metal centre, 201
Low-energy electron diffraction (LEED), 33
Low-melting compounds
aniline, pressure/temperature phase
diagram, 145–146
halogen bonding, 144
heat and pressure annealing, 144
Index
275