Structure refinement: some background theory and practical strategies

被引：53

作者：

Watkin, David ^{[1
]}

机构：

[1] Univ Oxford, Chem Crystallog Lab, Oxford OX1 2JD, England

来源：

JOURNAL OF APPLIED CRYSTALLOGRAPHY | 2008年 / 41卷

关键词：

D O I：

10.1107/S0021889808007279

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Most modern small-molecule refinement programs are based on similar algorithms. Details of these methods are scattered through the literature, sometimes in books that are no longer in print and usually in mathematical detail that makes them unattractive to nonprogrammers. This paper aims to discuss these well established algorithms in nonmathematical language, with the intention of enabling crystallographers to use their favourite programs effectively.

引用

页码：491 / 522

页数：32

共 109 条

[51]

IRMER E, 1990, THESIS U GOTTINGEN G

[52] A TEST OF THE IMPORTANCE OF WEAK REFLECTIONS IN RESOLVING A SPACE-GROUP AMBIGUITY INVOLVING THE PRESENCE OR ABSENCE OF AN INVERSION CENTER [J].

KASSNER, D ;

BAUR, WH ;

JOSWIG, W ;

EICHHORN, K ;

WENDSCHUHJOSTIES, M ;

KUPCIK, V .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1993, 49 :646-654

[53] lambda/2 Contamination in charge-coupled-device area-detector data [J].

Kirschbaum, K ;

Martin, A ;

Pinkerton, AA .

JOURNAL OF APPLIED CRYSTALLOGRAPHY, 1997, 30 (04) :514-516

[54]

LARSON AC, 1970, CRYSTALLOGRAPHIC COM

[55]

LARSON AC, 1980, COMPUTING CRYSTALLOG

[56] Structures of copper(II) and manganese(II) di(hydrogen malonate) dihydrate; effects of intensity profile truncation and background modelling on structure models [J].

Lenstra, ATH ;

Kataeva, ON .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 2001, 57 (04) :497-506

[57]

LIPSON H, 1966, DETERMINATION CRYSTA, P347

[58] Pressure-induced polymorphism in cyclopropylamine [J].

Lozano-Casal, P ;

Allan, DR ;

Parsons, S .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS, 2005, 61 :717-723

[59] Modeling of the nuclear parameters for H atoms in X-ray charge-density studies [J].

Madsen, AO ;

Sorensen, HO ;

Flensburg, C ;

Stewart, RF ;

Larsen, S .

ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 2004, 60 :550-561

[60] Characterization of a hybrid Monte Carlo search algorithm for structure determination [J].

Markvardsen, AJ ;

Shankland, K ;

David, WIF ;

Didlick, G .

JOURNAL OF APPLIED CRYSTALLOGRAPHY, 2005, 38 :107-111

← 1 2 3 4 5 6 7 8 9 10 →