Searching the Cambridge Structural Database for the 'best' representative of each unique polymorph

被引：96

作者：

van de Streek, Jacco ^{[1
]}

机构：

[1] Cambridge Crystallog Data Ctr, Cambridge CB2 1EZ, England

来源：

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS | 2006年 / 62卷 / 567-579期

关键词：

D O I：

10.1107/S0108768106019677

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A computer program has been written that removes suspicious crystal structures from the Cambridge Structural Database and clusters the remaining crystal structures as polymorphs or redeterminations. For every set of redeterminations, one crystal structure is selected to be the best representative of that polymorph. The results, 243 355 well determined crystal structures grouped by unique polymorph, are presented and analysed.

引用

页码：567 / 579

页数：13

共 28 条

[21]

Macrae CF, 2006, J APPL CRYSTALLOGR, V39, P453, DOI 10.1107/S0021 88980600731X

[22] The perils of Cc revisited [J].

Marsh, RE .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1997, 53 :317-322

[23] The space groups of point group C3:: some corrections, some comments [J].

Marsh, RE .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 2002, 58 :893-899

[24] Use of software to search for higher symmetry:: space group C2 [J].

Marsh, RE ;

Spek, AL .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS, 2001, 57 (06) :800-805

[25] Pseudopolymorphism: occurrences of hydrogen bonding organic solvents in molecular crystals [J].

Nangia, A ;

Desiraju, GR .

CHEMICAL COMMUNICATIONS, 1999, (07) :605-606

[26] Single-crystal structure validation with the program PLATON [J].

Spek, AL .

JOURNAL OF APPLIED CRYSTALLOGRAPHY, 2003, 36 :7-13

[27] Searching the Cambridge Structural Database for polymorphs [J].

van de Streek, J ;

Motherwell, S .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS, 2005, 61 :504-510

[28] SOLVENTS AND X-RAY CRYSTALLOGRAPHY [J].

VANDERSLUIS, P ;

KROON, J .

JOURNAL OF CRYSTAL GROWTH, 1989, 97 (3-4) :645-656

← 1 2 3 →