Mercury 4.0: from visualization to analysis, design and prediction

被引：4524

作者：

Macrae, Clare F. ^{[1
]}

Sovago, Ioana ^{[1
]}

Cottrell, Simon J. ^{[1
]}

Galek, Peter T. A. ^{[1
]}

McCabe, Patrick ^{[1
]}

Pidcock, Elna ^{[1
]}

Platings, Michael ^{[1
]}

Shields, Greg P. ^{[1
]}

Stevens, Joanna S. ^{[1
]}

Towler, Matthew ^{[1
]}

Wood, Peter A. ^{[1
]}

机构：

[1] Cambridge Crystallog Data Ctr, 12 Union Rd, Cambridge CB2 1EZ, England

来源：

JOURNAL OF APPLIED CRYSTALLOGRAPHY | 2020年 / 53卷

关键词：

Mercury; computer programs; crystal structure visualization; structure comparison; crystal packing; POWDER DIFFRACTION DATA; CAMBRIDGE STRUCTURAL DATABASE; MOLECULAR-CRYSTAL STRUCTURES; HYDROGEN-BOND; CARBOXYLIC-ACID; SOLID-STATE; PROPENSITY; VALIDATION; ALGORITHM; GEOMETRY;

D O I：

10.1107/S1600576719014092

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The program Mercury, developed at the Cambridge Crystallographic Data Centre, was originally designed primarily as a crystal structure visualization tool. Over the years the fields and scientific communities of chemical crystallography and crystal engineering have developed to require more advanced structural analysis software. Mercury has evolved alongside these scientific communities and is now a powerful analysis, design and prediction platform which goes a lot further than simple structure visualization.

引用

页码：226 / 235

页数：10

共 58 条

[1] CIF applications. XV. enCIFer: a program for viewing, editing and visualizing CIFs [J].

Allen, FH ;

Johnson, O ;

Shields, GP ;

Smith, BR ;

Towler, M .

JOURNAL OF APPLIED CRYSTALLOGRAPHY, 2004, 37 :335-338

[2] The Cambridge Structural Database: a quarter of a million crystal structures and rising [J].

Allen, FH .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 2002, 58 (3 PART 1) :380-388

[3]

[Anonymous], 2016, MOPAC2016

[4] Retrieval of crystallographically-derived molecular geometry information [J].

Bruno, IJ ;

Cole, JC ;

Kessler, M ;

Luo, J ;

Motherwell, WDS ;

Purkis, LH ;

Smith, BR ;

Taylor, R ;

Cooper, RI ;

Harris, SE ;

Orpen, AG .

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 2004, 44 (06) :2133-2144

[5] IsoStar: A library of information about nonbonded interactions [J].

Bruno, IJ ;

Cole, JC ;

Lommerse, JPM ;

Rowland, RS ;

Taylor, R ;

Verdonk, ML .

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 1997, 11 (06) :525-537

[6] New software for searching the Cambridge Structural Database and visualizing crystal structures [J].

Bruno, IJ ;

Cole, JC ;

Edgington, PR ;

Kessler, M ;

Macrae, CF ;

McCabe, P ;

Pearson, J ;

Taylor, R .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS, 2002, 58 :389-397

[7] Supramolecular Architectures of Meloxicam Carboxylic Acid Cocrystals, a Crystal Engineering Case Study [J].

Cheney, Miranda L. ;

Weyna, David R. ;

Shan, Ning ;

Hanna, Mazen ;

Wojtas, Lukasz ;

Zaworotko, Michael J. .

CRYSTAL GROWTH & DESIGN, 2010, 10 (10) :4401-4413

[8] Knowledge-Based Conformer Generation Using the Cambridge Structural Database [J].

Cole, Jason C. ;

Korb, Oliver ;

McCabe, Patrick ;

Read, Murray G. ;

Taylor, Robin .

JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2018, 58 (03) :615-629

[9] DASH:: a program for crystal structure determination from powder diffraction data [J].

David, William I. F. ;

Shankland, Kenneth ;

van de Streek, Jacco ;

Pidcock, Elna ;

Motherwell, W. D. Samuel ;

Cole, Jason C. .

JOURNAL OF APPLIED CRYSTALLOGRAPHY, 2006, 39 :910-915

[10] STRUCTURAL STUDIES OF BENZENE-DERIVATIVES .3. CRYSTAL AND MOLECULAR-STRUCTURE OF PARA-NITROBENZAMIDE [J].

DIRIENZO, F ;

DOMENICANO, A ;

SERANTONI, EF .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1977, 33 (DEC) :3854-3858

← 1 2 3 4 5 6 →