Index
A
Acetylenedicarboxylic acid, 166
Alanine, 167
Alcohols
bulky R-groups, 160–162
2-chlorophenol, 162
cyclopentanol, 160
2-fluorophenol, 161
high-pressure recrystallisation techniques,
160
hydrogen bonding, 159, 162
2-methylphenol, 162
structural motifs, 160
Amino acids, 167–168
Aniline, 145–146
Anti-solvent addition, 156–157
Arrhenius law, 217–218, 220
Atomic displacement parameters, 64
Automatic data processing pipelines, 233
B
Beer-Lambert law, 214
Bis(pyridine)oxalamide, 166
Bragg equation, 17, 29
Bremsstrahlung (braking radiation) effect, 227
C
Calorimetry, 202
Cambridge Structural Database (CSD), 72, 85,
89, 97, 105, 160, 167, 168, 176, 187
atoms per structure, 106
chemical composition, 108–109
crystallographic data, 105
hydrogen bonds, 116
model refinement, 109–111
number of entries, 106
synchrotron, 107
Central facilities, 107
Charge-coupled device (CCD), 229
Chemical-/cryo-trapping methods, 243
Chemical crystallography
crystallographic facility, 70–72
high-throughput process, 85–90
home laboratory instrumentation, 73–76
large facilities learning, 92–93
synchrotron instrumentation, 76–85
2-Chloro- and 4-fluorophenol, 160
Chlorothiazide, 168–170
Chlorpropamide, 170–173
Cinnamic acids, 165
Complementary metal-oxide-semiconductor
(CMOS), 229
Compression, 151–153
Coordination polymers, 186–188
Crystal engineering techniques, 252–253, 258
Crystallographic information file (CIF), 94, 95,
97, 103, 114, 117
Crystallographic instrumentation, 71, 72, 107,
125–127
Crystallographic practice
complexity and diversity of chemistry, 103–
104
FAIR and open data, 102–103
quality of data generated, 100–102
rate of data generation, 98–100
Crystallographic restraints
displacement parameter, 57–59
least squares, 55
273
A
Acetylenedicarboxylic acid, 166
Alanine, 167
Alcohols
bulky R-groups, 160–162
2-chlorophenol, 162
cyclopentanol, 160
2-fluorophenol, 161
high-pressure recrystallisation techniques,
160
hydrogen bonding, 159, 162
2-methylphenol, 162
structural motifs, 160
Amino acids, 167–168
Aniline, 145–146
Anti-solvent addition, 156–157
Arrhenius law, 217–218, 220
Atomic displacement parameters, 64
Automatic data processing pipelines, 233
B
Beer-Lambert law, 214
Bis(pyridine)oxalamide, 166
Bragg equation, 17, 29
Bremsstrahlung (braking radiation) effect, 227
C
Calorimetry, 202
Cambridge Structural Database (CSD), 72, 85,
89, 97, 105, 160, 167, 168, 176, 187
atoms per structure, 106
chemical composition, 108–109
crystallographic data, 105
hydrogen bonds, 116
model refinement, 109–111
number of entries, 106
synchrotron, 107
Central facilities, 107
Charge-coupled device (CCD), 229
Chemical-/cryo-trapping methods, 243
Chemical crystallography
crystallographic facility, 70–72
high-throughput process, 85–90
home laboratory instrumentation, 73–76
large facilities learning, 92–93
synchrotron instrumentation, 76–85
2-Chloro- and 4-fluorophenol, 160
Chlorothiazide, 168–170
Chlorpropamide, 170–173
Cinnamic acids, 165
Complementary metal-oxide-semiconductor
(CMOS), 229
Compression, 151–153
Coordination polymers, 186–188
Crystal engineering techniques, 252–253, 258
Crystallographic information file (CIF), 94, 95,
97, 103, 114, 117
Crystallographic instrumentation, 71, 72, 107,
125–127
Crystallographic practice
complexity and diversity of chemistry, 103–
104
FAIR and open data, 102–103
quality of data generated, 100–102
rate of data generation, 98–100
Crystallographic restraints
displacement parameter, 57–59
least squares, 55
273