Structural database evolution
analysis, 111–112
database searching, 112–113
visualisation, 111–112
web tools, 113–114
Structural informatics, 2, 3, 5, 8, 15, 19, 25, 26,
37, 91, 95, 96, 104, 109, 122–123,
242
Structure factor
aspherical electron density, 49
deposition, 102
DFT, 62–63
leverage analysis for validation, 60–62
magnitude, 54
Sub-picosecond methodologies, 250–251
Sulphur dioxide (SO 2 ) systems, 207–208
Synchrotron
detectors, 81–82
and home laboratory, 91–92
optics, 79–81
radiation, 24
second-generation, 74
small molecule specifics, 83–85
sources, 76–79
tangential beamline, 243
XFEL radiation, 228
Synchrotron radiation, 242, 255
Synchrotron ring, 242, 243
T
Technological advances
communication of results, 93–94
crystallographic practice, 98–105
crystal structure, 94–98
Time-resolved crystallography
high-intensity synchrotron source, 242
Laue diffraction techniques, 259–263
macromolecular photocrystallography,
251–252
molecular photocrystallography, 252–254
monochromatic X-ray radiation, 255–259
Time-resolved single-crystal X-ray diffraction
(TR-SCXRD)
nanosecond and femtosecond timescales,
201
solid-state reaction, 201
Tolazamide, 174
Topochemical postulate, 252
Transition metal complexes, 253
U
Ultra-fast spectroscopic techniques, 251
Ultra-fast spin-state photoswitching, 262
X
X-ray crystallography
basic physics, 21–25
description, 2
early development of, 14–21
early experiments, 3–8
optical, 9–14
scientific endeavour, 3
spectacular growth of structural data, 25–26
X-ray diffraction, 166, 226
X-ray free-electron lasers (XFELs), 201, 228,
250–251, 264
X-ray powder diffraction (XRPD), 255
X-rays
data collection commences, 245
detectors, 229–231
diffractometer, 242, 249
mechanical/electronic shutter, 250
sources, 227–228
structures, 202
Z
Zeolitic imidazolate frameworks (ZIFs), 186
278
Index