Analysis of weighting schemes

被引：11

作者：

Spagna, R ^{[1
]}

Camalli, M ^{[1
]}

机构：

[1] CNR, Ist Strutturist Chim, I-00016 Monterotondo, Roma, Italy

来源：

JOURNAL OF APPLIED CRYSTALLOGRAPHY | 1999年 / 32卷

关键词：

D O I：

10.1107/S0021889899007177

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Eighteen weighting schemes were implemented, together with two procedures of weighting modification to lessen the effects of outliers. Thirteen known structures were refined using the available weighting functions, obtaining for each structure many different minima. The solutions having the lowest R index do not give the best distributions of [wD(2)] against /F/ and resolution. Possibly the accepted model could be one which gives the 'best' estimates of the standard uncertainties rather than the lowest R.

引用

页码：934 / 942

页数：9

共 30 条

[11] 8-chloro-5-(4-chlorophenyl)-5H-indeno-[1,2-d]pyrimidine [J].

Caruso, F ;

Rossi, M .

ACTA CRYSTALLOGRAPHICA SECTION C-CRYSTAL STRUCTURE COMMUNICATIONS, 1998, 54 :842-844

[12] Trihydrate 1/1 salt between (R)-carnitine amide and (1R,3S)-camphoric acid [J].

DeSantis, P ;

Camalli, M ;

Spagna, R ;

Gallo, G ;

Giorgi, F ;

Tinti, MO .

ACTA CRYSTALLOGRAPHICA SECTION C-CRYSTAL STRUCTURE COMMUNICATIONS, 1997, 53 :1679-1682

[13] RESTRAIN - RESTRAINED STRUCTURE-FACTOR LEAST-SQUARES REFINEMENT PROGRAM FOR MACROMOLECULAR STRUCTURES [J].

DRIESSEN, H ;

HANEEF, MIJ ;

HARRIS, GW ;

HOWLIN, B .

JOURNAL OF APPLIED CRYSTALLOGRAPHY, 1989, 22 :510-516

[14]

DUNITZ JD, 1979, XRAY ANAL STRUCTURE, P213

[15]

HONG W, 1985, STRUCTURE STATISTICS, P125

[16]

Hughes E.W., 1941, J. Am. Chem. Soc., V63, P1737, DOI DOI 10.1021/JA01851A069

[17]

LOBBIA GG, 1999, IN PRESS POLYHEDRON

[18] STATISTICS OF DERIVED INTENSITIES [J].

MCCANDLISH, LE ;

STOUT, GH ;

ANDREWS, LC .

ACTA CRYSTALLOGRAPHICA SECTION A, 1975, A 31 (MAR1) :245-249

[19]

MURA P, 1999, UNPUB J COORD CHEM

[20]

MURA P, 1999, IN PRESS J COORD CHE

← 1 2 3 →