139. IUCr (2020) CheckCIF. http://checkcif.iucr.org/
140. Orpen AG, Brammer L, Allen FH, Watson DG, Taylor R (2006) Typical interatomic distances: organometallic compounds and coordination complexes of the d – and f -block metals.
Int Tables Crystallogr C:812–896
141. Allen FH, Watson DG, Brammer L, Orpen AG, Taylor R (2006) Typical interactomic
distances: organic compounds. Int Tables Crystallogr C:790–811
142. Bruno IJ, Cole JC, Kessler M et al (2004) Retrieval of crystallographically-derived molecular
geometry information. J Chem Inf Comput Sci 44:2133–2144
143. Cottrell SJ, Olsson TSG, Taylor R, Cole JC, Liebeschuetz JW (2012) Validating and understanding ring conformations using small molecule crystallographic data. J Chem Inf Model
52:956–962
144. Cole JC, Korb O, McCabe P, Read MG, Taylor R (2018) Knowledge-based conformer
generation using the Cambridge Structural Database. J Chem Inf Model 58:615–629
145. Taylor R, Cole J, Korb O, McCabe P (2014) Knowledge-based libraries for predicting the
geometric preferences of druglike molecules. J Chem Inf Model 54:2500–2514
146. Bruno IJ, Cole JC, Lommerse JPM, Rowland RS, Taylor R, Verdonk ML (1997) IsoStar: a
library of information about nonbonded interactions. J Comput Aided Mol Des 11:525–537
147. Taylor R (2016) It Isn’t, it is: the C-HÁÁÁX (X = O, N, F, Cl) interaction really is significant in
crystal packing. Cryst Growth Des 16:4165–4168
148. Bauzá A, Seth SK, Frontera A (2019) Tetrel bonding interactions at work: impact on tin and
lead coordination compounds. Coord Chem Rev 384:107–125
149. Bauzá A, Frontera A (2015) Aerogen bonding interaction: a new supramolecular force?
Angew Chemie – Int Ed 54:7340–7343
150. Mikherdov AS, Kinzhalov MA, Novikov AS, Boyarskiy VP, Boyarskaya IA, Avdontceva
MS, Kukushkin VY (2018) Ligation-enhanced π-holeÁÁÁπ interactions involving isocyanides:
effect of π-holeÁÁÁπ noncovalent bonding on conformational stabilization of acyclic
diaminocarbene ligands. Inorg Chem 57:6722–6733
151. Rissanen K (2017) Crystallography of encapsulated molecules. Chem Soc Rev 46:2638–2648
152. Wood PA, Olsson TSG, Cole JC, Cottrell SJ, Feeder N, Galek PTA, Groom CR, Pidcock E
(2013) Evaluation of molecular crystal structures using full interaction maps. CrystEngComm
15:65–72
153. Feeder N, Pidcock E, Reilly AM, Sadiq G, Doherty CL, Back KR, Meenan P, Docherty R
(2015) The integration of solid-form informatics into solid-form selection. J Pharm Pharmacol
67:857–868
154. Galek PTA, Pidcock E, Wood PA, Feeder N, Allen FH (2016) Navigating the solid form
landscape with structural informatics. In: Computational pharmaceutical solid state chemistry.
Wiley, Hoboken, pp 15–35
155. Galek PTA, Fábián L, Motherwell WDS, Allen FH, Feeder N (2007) Knowledge-based model
of hydrogen-bonding propensity in organic crystals. Acta Crystallogr Sect B Struct Sci
63:768–782
156. Bruno IJ, Shields GP, Taylor R (2011) Deducing chemical structure from crystallographically
determined atomic coordinates. Acta Crystallogr Sect B Struct Sci 67:333–349
157. CCDC (2020) PreQuest. https://www.ccdc.cam.ac.uk/solutions/csd-system/components/
prequest/
158. CCDC (2020) My structures. https://www.ccdc.cam.ac.uk/support-and-resources/support/
case/?caseid=a567fad5-20b7-e611-837e-00505686f06e
159. Cole JC, Giangreco I, Groom CR (2017) Using more than 801 296 small-molecule crystal
structures to aid in protein structure refinement and analysis. Acta Crystallogr Sect D Struct
Biol 73:234–239
160. Groom CR, Cole JC (2017) The use of small-molecule structures to complement proteinligand crystal structures in drug discovery. Acta Crystallogr Sect D Struct Biol 73:240–245
161. Verdonk ML, Cole JC, Taylor R (1999) SuperStar: a knowledge-based approach for identifying interaction sites in proteins. J Mol Biol 289:1093–1108
162. Hendlich M (1998) Databases for protein–ligand complexes. Acta Crystallogr Sect D Biol
Crystallogr 54:1178–1182
Leading Edge Chemical Crystallography Service Provision and Its Impact on. . .
137
140. Orpen AG, Brammer L, Allen FH, Watson DG, Taylor R (2006) Typical interatomic distances: organometallic compounds and coordination complexes of the d – and f -block metals.
Int Tables Crystallogr C:812–896
141. Allen FH, Watson DG, Brammer L, Orpen AG, Taylor R (2006) Typical interactomic
distances: organic compounds. Int Tables Crystallogr C:790–811
142. Bruno IJ, Cole JC, Kessler M et al (2004) Retrieval of crystallographically-derived molecular
geometry information. J Chem Inf Comput Sci 44:2133–2144
143. Cottrell SJ, Olsson TSG, Taylor R, Cole JC, Liebeschuetz JW (2012) Validating and understanding ring conformations using small molecule crystallographic data. J Chem Inf Model
52:956–962
144. Cole JC, Korb O, McCabe P, Read MG, Taylor R (2018) Knowledge-based conformer
generation using the Cambridge Structural Database. J Chem Inf Model 58:615–629
145. Taylor R, Cole J, Korb O, McCabe P (2014) Knowledge-based libraries for predicting the
geometric preferences of druglike molecules. J Chem Inf Model 54:2500–2514
146. Bruno IJ, Cole JC, Lommerse JPM, Rowland RS, Taylor R, Verdonk ML (1997) IsoStar: a
library of information about nonbonded interactions. J Comput Aided Mol Des 11:525–537
147. Taylor R (2016) It Isn’t, it is: the C-HÁÁÁX (X = O, N, F, Cl) interaction really is significant in
crystal packing. Cryst Growth Des 16:4165–4168
148. Bauzá A, Seth SK, Frontera A (2019) Tetrel bonding interactions at work: impact on tin and
lead coordination compounds. Coord Chem Rev 384:107–125
149. Bauzá A, Frontera A (2015) Aerogen bonding interaction: a new supramolecular force?
Angew Chemie – Int Ed 54:7340–7343
150. Mikherdov AS, Kinzhalov MA, Novikov AS, Boyarskiy VP, Boyarskaya IA, Avdontceva
MS, Kukushkin VY (2018) Ligation-enhanced π-holeÁÁÁπ interactions involving isocyanides:
effect of π-holeÁÁÁπ noncovalent bonding on conformational stabilization of acyclic
diaminocarbene ligands. Inorg Chem 57:6722–6733
151. Rissanen K (2017) Crystallography of encapsulated molecules. Chem Soc Rev 46:2638–2648
152. Wood PA, Olsson TSG, Cole JC, Cottrell SJ, Feeder N, Galek PTA, Groom CR, Pidcock E
(2013) Evaluation of molecular crystal structures using full interaction maps. CrystEngComm
15:65–72
153. Feeder N, Pidcock E, Reilly AM, Sadiq G, Doherty CL, Back KR, Meenan P, Docherty R
(2015) The integration of solid-form informatics into solid-form selection. J Pharm Pharmacol
67:857–868
154. Galek PTA, Pidcock E, Wood PA, Feeder N, Allen FH (2016) Navigating the solid form
landscape with structural informatics. In: Computational pharmaceutical solid state chemistry.
Wiley, Hoboken, pp 15–35
155. Galek PTA, Fábián L, Motherwell WDS, Allen FH, Feeder N (2007) Knowledge-based model
of hydrogen-bonding propensity in organic crystals. Acta Crystallogr Sect B Struct Sci
63:768–782
156. Bruno IJ, Shields GP, Taylor R (2011) Deducing chemical structure from crystallographically
determined atomic coordinates. Acta Crystallogr Sect B Struct Sci 67:333–349
157. CCDC (2020) PreQuest. https://www.ccdc.cam.ac.uk/solutions/csd-system/components/
prequest/
158. CCDC (2020) My structures. https://www.ccdc.cam.ac.uk/support-and-resources/support/
case/?caseid=a567fad5-20b7-e611-837e-00505686f06e
159. Cole JC, Giangreco I, Groom CR (2017) Using more than 801 296 small-molecule crystal
structures to aid in protein structure refinement and analysis. Acta Crystallogr Sect D Struct
Biol 73:234–239
160. Groom CR, Cole JC (2017) The use of small-molecule structures to complement proteinligand crystal structures in drug discovery. Acta Crystallogr Sect D Struct Biol 73:240–245
161. Verdonk ML, Cole JC, Taylor R (1999) SuperStar: a knowledge-based approach for identifying interaction sites in proteins. J Mol Biol 289:1093–1108
162. Hendlich M (1998) Databases for protein–ligand complexes. Acta Crystallogr Sect D Biol
Crystallogr 54:1178–1182
Leading Edge Chemical Crystallography Service Provision and Its Impact on. . .
137