BRVCEL - A COMPUTER-PROGRAM FOR CELL REDUCTION AND BRAVAIS LATTICE DETERMINATION

被引：3

作者：

HIGGINS, T

DARK, R

MCARDLE, P

SIMMIE, J

机构：

[1] NATL UNIV IRELAND UNIV COLL GALWAY,DEPT CHEM,GALWAY,IRELAND

[2] REG TECH COLL,GALWAY,IRELAND

[3] NATL UNIV IRELAND UNIV COLL GALWAY,DEPT MATH,GALWAY,IRELAND

来源：

COMPUTERS & CHEMISTRY | 1990年 / 14卷 / 01期

关键词：

D O I：

10.1016/0097-8485(90)80005-M

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

BRVCEL was originally developed for use with the Hilger and Watts Y290 diffractometer. The program is, however, quite general and in use with an Enraf-Nonius CAD4 and has been found to be more successful and more convenient than the standard Nonius software. The program computes the Niggli cell, performs least squares on the Niggli cell dimensions, transforms to the conventional Bravais lattice and performs least squares on the conventional cell. The program can run with defaults on all tolerances or these may be set by the operator. © 1990.

引用

页码：33 / 36

页数：4

共 6 条

[1] ANGLE CALCULATIONS FOR 3- AND 4- CIRCLE X-RAY AND NEUTRON DIFFRACTOMETERS
BUSING, WR
LEVY, HA
[J]. ACTA CRYSTALLOGRAPHICA, 1967, 22 : 457 - &
[2] LATTICE SYMMETRY DETERMINATION
MIGHELL, AD
RODGERS, JR
[J]. ACTA CRYSTALLOGRAPHICA SECTION A, 1980, 36 (MAR): : 321 - 326
[3] Niggli P, 1928, HDB EXPERIMENTALPH 1, V7
[4] DETERMINATION OF REDUCED CELLS
SANTORO, A
MIGHELL, AD
[J]. ACTA CRYSTALLOGRAPHICA SECTION A-CRYSTAL PHYSICS DIFFRACTION THEORETICAL AND GENERAL CRYSTALLOGRAPHY, 1970, A 26 : 124 - &
[5] SHELDRICK GM, 1986, SHELX86 PROGRAM CRYS
[6] SPARKS RA, 1982, COMPUTATIONAL CRYSTA

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