Should we remediate small molecule structures? If so, who should do it?

References

• Watkin D. X-ray crystallography. Is the gold standard becoming tarnished? 2011 Fankuchen Lecture. ACA RefleXions Spring 2012: 21–25.
   Google Scholar
• Jones PG. Crystal structure determination: a critical view. Chem Soc Rev. 1984;13:157–172. doi: 10.1039/cs9841300157
   Web of Science ®Google Scholar
• Oxford English Dictionary. Oxford, UK: Oxford University Press; [cited 2018 January 29]. Available from https://en.oxforddictionaries.com/definition/.
   Google Scholar
• Hall SR, Allen FH, Brown ID. The crystallographic information file (CIF): a new standard archive file for crystallography. Acta Crystallogr. 2009;A47:655–685.
   Google Scholar
• Groom CR, Bruno IJ, Lightfoot MP, et al. The Cambridge structural database. Acta Crystallogr. 2016;B72:171–179.
   Google Scholar
• checkCIF. Chester, UK: International Union of Crystallography; [cited 2018 January 29]. Available from checkcif.iucr.org.
   Google Scholar
• Marsh RE. Space groups P1 and Cc: how are they doing? Acta Crystallogr. 2009;B65:782–783. doi: 10.1107/S0108768109046448
   Google Scholar
• Henling LM, Marsh RE. Some more space-group corrections. Acta Crystallogr. 2014;C70:834–836.
   Google Scholar
• Boyle TJ, Sewell RM, Ottley LAM, et al. Controlled synthesis of a structurally characterized family of sterically constrained heterocyclic alkoxy-modified titanium alkoxides. Inorg Chem. 2007;46:1825–1835. doi: 10.1021/ic0618798
   PubMed Web of Science ®Google Scholar
• Sheldrick GM. Crystal structure refinement with SHELXL. Acta Crystallogr. 2015;C71:3–8.
   Google Scholar
• Crystallography Journals Online. Chester, UK: International Union of Crystallography; [cited 2018 January 29]. Available from http://journals.iucr.org/services/cif/checking/PLAT417.html.
   Google Scholar
• Singh C. Location of hydrogen atoms in certain heterocyclic compounds. Acta Crystallogr. 1965;19:861–864. doi: 10.1107/S0365110X65004504
   Google Scholar
• Chatterjee S, Pedireddi VR, Ranganathan A, et al. Self-assembled four-membered networks of trimesic acid forming organic channel structures. J Mol Struct. 2000;520:107–115. doi: 10.1016/S0022-2860(99)00322-1
   Web of Science ®Google Scholar
• Thomas LH, Jones AOF, Kallay AA, et al. Engineering short, strong, charge-assisted hydrogen bonds in benzoic acid dimers through cocrystallization with proton sponge. Cryst Growth Des. 2016;16:2112–2122. doi: 10.1021/acs.cgd.5b01787
   Web of Science ®Google Scholar
• Das MC, Ghosh SK, Sanudo EC, et al. Coordination polymers with pyridine-2,4,6-tricarboxylic acid and alkaline-earth/lanthanide/transition metals: synthesis and X-ray structures. Dalton Trans. 2009:1644–1658. doi: 10.1039/b814066a
   PubMed Web of Science ®Google Scholar
• Bernal I, Watkins SF. Avoiding problems with hydrogen misplacement in reporting crystal structures. Acta Crystallogr. 2013;C69:808–810.
   Google Scholar
• Bernal I, Watkins SF. Molecular and supramolecular ionic aggregates HxOyz in organic and organometallic crystalline hydrates. Acta Crystallogr. 2014;C70:566–574.
   Google Scholar
• Malinska M, Dauter M, Kowiel M, et al. Protonation and geometry of histidine rings. Acta Crystallogr. 2015;D71:1444–1454.
   Google Scholar
• McMullan RK, Epstein J, Ruble JR, et al. The crystal structure of imidazole at 103K by neutron diffraction. Acta Crystallogr. 1979;B35:688–691. doi: 10.1107/S0567740879004441
   Google Scholar
• Mukhopadhyay C, Tapaswi CPK, Butcher RJ. The regioselective synthesis of 2-substituted[[(α-aryl-(α′-amino)]methyl]imidazoles through a catalyst-free, one-pot, three-component reaction: scope and limitations. ARKIVOC. 2011;12:331–342.
   Google Scholar
• Andrzejewski M, Marciniak J, Rajewski KW, et al. Halogen and hydrogen bond architectures in switchable chains of di- and trihaloimidazoles. Cryst Growth Des. 2015;15:1658–1665. doi: 10.1021/cg501561w
   Web of Science ®Google Scholar
• Sunatsuki Y, Kawamoto R, Fujita K, et al. Structures and spin states of bis(tridentate)-type mononuclear and triple helicate dinuclear iron(II) complexes of imidazole-4-carbaldehyde azine. Inorg Chem. 2009;48:8784–8795. doi: 10.1021/ic900977m
   PubMed Web of Science ®Google Scholar
• Guo M. 4,5-Bis(1H-tetrazol-5-yl)-1H-imidazole monohydrate. Acta Crystallogr. 2009;E65:o1403.
   Google Scholar
• Bates RG, Pinching GD. Acidic dissociation constant of ammonium ion at 0° to 50°C, and the base strength of ammonia. J Res Natl Bur Stand. 1949;42:419–430. doi: 10.6028/jres.042.037
   Google Scholar
• Satchell JF, Smith BJ. Calculation of aqueous dissociation constants of 1,2,4-triazole and tetrazole: a comparison of solvation models. Phys Chem Chem Phys. 2002;4:4314–4318. doi: 10.1039/B203118C
   Web of Science ®Google Scholar
• Mao M, Zhang R, Xiao S, et al. Synthesis, crystal structures, and photophysical properties of dibromo-2-(2′-pyridyl)imidazole and its corresponding boron–fluorine complex. J Coord Chem. 2011;64:3303–3310. doi: 10.1080/00958972.2011.618836
   Web of Science ®Google Scholar
• Kubicki M. Two tautomers in one crystal: 4(5)-nitro-5(4)-methoxyimidazole. Acta Crystallogr. 2004;B60:191–196. doi: 10.1107/S0108768104003179
   Google Scholar
• Drew MGB, Das D, De S, et al. Solid state annular tautomerism in a molecule containing two imidazole moieties. J Chem Crystallogr. 2008;38:507–512. doi: 10.1007/s10870-008-9322-1
   Web of Science ®Google Scholar
• Aakeröy CB, Wijethunga TK, Haj MA, et al. The structural landscape of heteroaryl-2-imidazoles: competing halogen- and hydrogen-bond interactions. Cryst Eng Comm. 2014;16:7218–7225. doi: 10.1039/C4CE00803K
   Google Scholar
• LeDuc Y, Michau M, Gilles A, et al. Imidazole-quartet water and proton dipolar channels. Angew Chem Int Ed. 2011;50:11366–11372. doi: 10.1002/anie.201103312
   PubMed Web of Science ®Google Scholar
• Licsandru E, Kocsis I, Shen Y-X, et al. Salt-excluding artificial water channels exhibiting enhanced dipolar water and proton translocation. J Am Chem Soc. 2016;138:5403–5409. doi: 10.1021/jacs.6b01811
   PubMed Web of Science ®Google Scholar
• Dey SK, Saha R, Biswas S, et al. Tetrabromoterepthalic acid in designing co-crystals and salts: modification of optical properties and Schottky barrier effect. Cryst Growth Des. 2014;14:207–221. doi: 10.1021/cg4014009
   Web of Science ®Google Scholar
• Steiner T. Lengthening of the N–H bond in N–H ⋯ N hydrogen bonds. Preliminary structural data and implications of the bond valence concept. J Chem Soc Chem Commun. 1995:1331–1332. doi: 10.1039/C39950001331
   Google Scholar
• Schwalbe CH, Hunt WE. Cycloguanil hydrochloride: X-ray crystal structure of the antifolate drug. Chem Commun. 1978:188–190. doi: 10.1039/c39780000188
   Web of Science ®Google Scholar
• Schwalbe CH, Williams GJB, Koetzle TF. Structure of cycloguanil hydrochloride by neutron diffraction. Acta Crystallogr. 1989;C45:468–471.
   Google Scholar
• Greene AF, Chandrasekaran P, Yan Y, et al. Element misidentification in X-ray crystallography: a reassessment of the [MCl2(diazadiene)] (M = Cr, Mo, W) series. Inorg Chem. 2014;53:308–317. doi: 10.1021/ic402246d
   Google Scholar
• Turki T, Guerfel T, Bouchir F. Synthesis, characterization and crystal structure of diamagnetic tetracoordinated chromium (II) complexes supported by α-diimine ligands. Inorg Chem Commun. 2006;9:1023–1025. doi: 10.1016/j.inoche.2006.03.011
   Web of Science ®Google Scholar
• Turki T, Guerfel T, Bouchir F. Synthesis and crystal structure of tetracoordinated molybdenum (II) complexes containing rigid α-diimine ligands. Polyhedron. 2006;25:1142–1146. doi: 10.1016/j.poly.2005.08.027
   Web of Science ®Google Scholar
• Turki T, Guerfel T, Bouchir F. Preparation and structural characterization of tetracoordinated tungsten(II) diazadiene complexes. J Organomet Chem. 2006;691:1857–1861. doi: 10.1016/j.jorganchem.2005.12.046
   Web of Science ®Google Scholar
• Spek T. What makes a crystal structure report valid? Utrecht University, Utrecht, Netherlands; [cited 2018 May 30]. Available from https://www.platonsoft.nl/ppp/hyderabad.pptx.
   Google Scholar
• Spek T. What makes a crystal structure report valid? Inorg Chim Acta. 2018;470:232–237. doi: 10.1016/j.ica.2017.04.036
   Web of Science ®Google Scholar