2017

A rapidly-reversible absorptive and emissive vapochromic Pt(II) pincer-based chemical sensor

M. J. Bryant, J. M. Skelton, L. E. Hatcher, C. Stubbs, E. Madrid, A. R. Pallipurath, L. H. Thomas, C. H. Woodall, J. Christensen, S. Fuertes, T. P. Robinson, C. M. Beavers, S. J. Teat, M. R. Warren, F. Pradaux-Caggiano, A. Walsh, F. Marken, D. R. Carbery, S. C. Parker, N. B. McKeown, R. Malpass-Evans, M. Carta, P. R. Raithby, Nat. Commun., 2017, 8 1800, DOI: 10.1038/s41467-017-01941-2

Insight into flufenamic acid cocrystal dissolution in the presence of a polymer in solution: from single crystal to powder dissolution

M. Guo, K. Wang, N. Qiao, L. Fabian, G. Sadiq, M. Li, Mol. Pharmaceutics, 2017, 14 4583-4596, DOI: 10.1021/acs.molpharmaceut.7b00712

Architecture of packing in molecular crystals

W. D. S. Motherwell, CrystEngComm, 2017, 19 6869-6882, DOI: 10.1039/c7ce01701d

Antagonists of the miRNA-argonaute 2 protein complex: anti-miR-AGOs

M. F. Schmidt, O. Korb, C. Abell, Drug Target miRNA: Methods and Protocols, 2017, 1517 239-249, DOI: 10.1007/978-1-4939-6563-2_17

Aqua­chlorido­(2-{[6-(di­methyl­amino)­pyrimidin-4-yl]sulfan­yl}pyrimidine-4,6-di­amine)­copper(II) chloride hydrate

T.E. Moyaert, C. Paul, W. Chen, A.A. Sarjeant, L.N. Dawe, Acta Crystallogr. ,Sect. E:Cryst. Commun., 2017, 73 1534-1538, DOI: 10.1107/S205698901701338X

Interaction of iron(III)-5,10,15,20-tetrakis (4-sulfonatophenyl) porphyrin with chloroquine, quinine and quinidine

D. D. Bibelayi, P. I. Kilunga, A. S. Lundemba, M. K. Bokolo, P. T. Mpiana, P. V. Tsalu, J. Pradon, C. R. Groom, C. W. Kadima, L. Van Meervelt, Z. G. Yav, Cryst. Struct. Theory Appl., 2017, 6 25-38, DOI: 10.4236/csta.2017.63003

Use of crystal structure informatics for defining the conformational space needed for predicting crystal structures of pharmaceutical molecules

L. Iuzzolino, A. M. Reilly, P. McCabe, S. L. Price, J. Chem. Theory Comput., 2017, 13 5163-5171, DOI: 10.1021/acs.jctc.7b00623

Improved crystal structure solution from powder diffraction data by the use of conformational information

E. A. Kabova, J. C. Cole, O. Korb, A. C. Williams, K. Shankland, J. Appl. Crystallogr., 2017, 50 1421-1427, DOI: 10.1107/S1600576717012596

Improved performance of crystal structure solution from powder diffraction data through parameter tuning of a simulated annealing algorithm

E. A. Kabova, J. C. Cole, O. Korb, M. Lopez-Ibanez, A. C. Williams, K. Shankland, J. Appl. Crystallogr., 2017, 50 1411-1420, DOI: 10.1107/S1600576717012602

Crystallography and Databases

I. J. Bruno, S. Graziulis, J. R. Helliwell, S. N. Kabekkodu, B. McMahon, J. Westbrook, Data Science Journal, 2017, 16 38, DOI: 10.5334/dsj-2017-038

Near/far-side angular decompositions of Legendre polynomials using the amplitude-phase method

K.-E. Thylwe, P. McCabe, J. Math. Chem., 2017, 55 1638-1648, DOI: 10.1007/s10910-017-0752-x

Mining the Cambridge Structural Database for Matched Molecular Crystal Structures: A Systematic Exploration of Isostructurality

I. Giangreco, J. C. Cole, E. Thomas, Cryst. Growth Des., 2017, 17 3192-3203, DOI: 10.1021/acs.cgd.7b00155

The hydrogen bond between N—H or O—H and organic fluorine: favourable yes, competitive no

R. Taylor, Acta Crystallogr. ,Sect. B:Struct. Sci. ,Cryst. Eng. and Mat., 2017, 73 474-488, DOI: 10.1107/S2052520617005923

From Experiments to Knowledge

I. J. Bruno, Chemistry International, 2017, 39 41-41, DOI: 10.1515/ci-2017-0311

Connecting Chemistry with Global Challenges through Data Standards

I. J. Bruno, J. G. Frey, Chemistry International, 2017, 39 5-8, DOI: 10.1515/ci-2017-0303

The Development of a Cambridge Structural Database Subset: A Collection of Metal-Organic Frameworks for Past, Present and Future

P. Z. Moghadam, A. Li, S. B. Wiggin, A. Tao, A. G. P. Maloney, P. A. Wood, S. C. Ward, D. Fairen-Jimenez, Chem. Mater., 2017, 29 2618-2625, DOI: 10.1021/acs.chemmater.7b00441

Data mining of iron(II) and iron(III) bond-valence parameters, and their relevance for macromolecular crystallography

H. Zheng, K. M. Langner, G. P. Shields, J. Hou, M. Kowiel, F. H. Allen, G. Murshudov, W. Minor, Acta Crystallogr. ,Sect. D:Biol. Crystallogr., 2017, 73 316-325, DOI: 10.1107/S2059798317000584

The use of small-molecule structures to complement protein-ligand crystal structures in drug discovery

C. R. Groom, J. C. Cole, Acta Crystallogr. ,Sect. D:Biol. Crystallogr., 2017, 73 240-245, DOI: 10.1107/S2059798317000675

Using more than 801,296 small-molecule crystal structures to aid in protein structure refinement and analysis

J. C. Cole, I. Giangreco, C. R. Groom, Acta Crystallogr. ,Sect. D:Biol. Crystallogr., 2017, 73 234-239, DOI: 10.1107/S2059798316014352

Arpeggio: A web server for calculating and visualising interatomic interactions in protein structures

H. C. Jubb, A. P. Higueruelo, B. Ochoa-Montano, W. R. Pitt, D. B. Ascher, T. L. Blundell, J. Mol. Biol., 2017, 429 365-371, DOI: 10.1016/j.jmb.2016.12.004

Probing the average distribution of water in organic hydrate crystal structures with radial distribution functions (RDFs)

R. Skyner, J. Mitchell, C. R. Groom, CrystEngComm, 2017, 19 641-652, DOI: 10.1039/C6CE02119K

First-principles modeling of molecular crystals: structures and stabilities, temperature and pressure

J. Hoja, A. M. Reilly, A. Tkatchenko, WIREs Comput. Mol. Sci., 2017, 7 e1294, DOI: 10.1002/wcms.1294

The next dimension of structural science communication: simple 3D printing directly from a crystal structure

P. A. Wood, A. A. Sarjeant, I. J. Bruno, C. F. Macrae, H. E. Maynard-Casely, M. Towler, CrystEngComm, 2017, 19 690-698, DOI: 10.1039/C6CE02412B