EXPO2009: structure solution by powder data in direct and reciprocal space

被引:274
作者
Altomare, Angela [1 ]
Camalli, Mercedes [2 ]
Cuocci, Corrado [1 ]
Giacovazzo, Carmelo [1 ,3 ]
Moliterni, Anna [1 ]
Rizzi, Rosanna [1 ]
机构
[1] IC, Sede Bari, I-70126 Bari, Italy
[2] IC, Sez Roma, Rome, Italy
[3] Univ Bari, Dipartimento Geomineral, I-70125 Bari, Italy
来源
JOURNAL OF APPLIED CRYSTALLOGRAPHY | 2009年 / 42卷
关键词
SOLVING CRYSTAL-STRUCTURES; ELECTRON-DENSITY MAPS; DIFFRACTION DATA; GENETIC ALGORITHM; PROBABILISTIC APPROACH; RESOLUTION; PATTERNS; SYMMETRY; PROGRAM;
D O I
10.1107/S0021889809042915
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
The program EXPO2009 is the evolution of EXPO2004 [Altomare, Caliandro, Camalli, Cuocci, Giacovazzo, Moliterni & Rizzi (2004). J. Appl. Cryst. 37, 10251028]. EXPO2009 performs all the steps of ab initio structure solution by powder data: indexing, space-group determination, estimation of the reflection integrated intensities, structure solution by direct/Patterson methods and/or by a direct-space/hybrid approach, and model refinement by the Rietveld technique. New procedures have been introduced in EXPO2009 for enhancing the structure solution process, particularly in the case of low-resolution data and/or organic compounds, when traditional approaches like direct methods may fail. The EXPO2009 graphical interface has been optimized and made very user friendly.
引用
收藏
页码:1197 / 1202
页数:6
相关论文
共 42 条
[1]   On the number of statistically independent observations in a powder diffraction pattern [J].
Altomare, A ;
Cascarano, G ;
Giacovazzo, C ;
Guagliardi, A ;
Moliterni, AGG ;
Burla, MC ;
Polidori, G .
JOURNAL OF APPLIED CRYSTALLOGRAPHY, 1995, 28 :738-744
[2]   New techniques for indexing:: N-TREOR in EXPO [J].
Altomare, A ;
Giacovazzo, C ;
Guagliardi, A ;
Moliterni, AGG ;
Rizzi, R ;
Werner, PE .
JOURNAL OF APPLIED CRYSTALLOGRAPHY, 2000, 33 :1180-1186
[3]   Automatic structure determination from powder data with EXPO2004 [J].
Altomare, A ;
Caliandro, R ;
Camalli, M ;
Cuocci, C ;
Giacovazzo, C ;
Moliterni, AGG ;
Rizzi, R .
JOURNAL OF APPLIED CRYSTALLOGRAPHY, 2004, 37 :1025-1028
[4]   Space-group determination from powder diffraction data: a probabilistic approach [J].
Altomare, A ;
Caliandro, R ;
Camalli, M ;
Cuocci, C ;
da Silva, I ;
Giacovazzo, C ;
Moliterni, AGG ;
Spagna, R .
JOURNAL OF APPLIED CRYSTALLOGRAPHY, 2004, 37 :957-966
[5]   Correcting resolution bias in electron density maps of organic molecules derived by direct methods from powder data [J].
Altomare, Angela ;
Cuocci, Corrado ;
Giacovazzo, Carmelo ;
Moliterni, Anna ;
Rizzi, Rosanna .
JOURNAL OF APPLIED CRYSTALLOGRAPHY, 2008, 41 :592-599
[6]  
Altomare A, 2008, CROAT CHEM ACTA, V81, P401
[7]   Direct methods and simulated annealing: a hybrid approach for powder diffraction data [J].
Altomare, Angela ;
Caliandro, Rocco ;
Cuocci, Corrado ;
Giacovazzo, Carmelo ;
Moliterni, Anna Grazia Giuseppina ;
Rizzi, Rosanna ;
Platteau, Cyril .
JOURNAL OF APPLIED CRYSTALLOGRAPHY, 2008, 41 :56-61
[8]   Minimally resolution biased electron-density maps [J].
Altomare, Angela ;
Cuocci, Corrado ;
Giacovazzo, Carmelo ;
Kamel, Gihan Salah ;
Moliterni, Anna ;
Rizzi, Rosanna .
ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 2008, 64 :326-336
[9]   Advances in space-group determination from powder diffraction data [J].
Altomare, Angela ;
Camalli, Mercedes ;
Cuocci, Corrado ;
Giacovazzo, Carmelo ;
Moliterni, Anna Grazia Giuseppina ;
Rizzi, Rosanna .
JOURNAL OF APPLIED CRYSTALLOGRAPHY, 2007, 40 :743-748
[10]   Powder diffraction:: the new automatic least-squares Fourier recycling procedure in EXPO2005 [J].
Altomare, Angela ;
Cuocci, Corrado ;
Giacovazzo, Carmelo ;
Moliterni, Anna Grazia Giuseppina ;
Rizzi, Rosanna .
JOURNAL OF APPLIED CRYSTALLOGRAPHY, 2006, 39 :558-562