MAD techniques applied to powder data: finding the structure given the substructure

被引：2

作者：

Altomare, Angela ^{[1
]}

Burla, Maria Cristina ^{[4
]}

Cuocci, Corrado ^{[1
]}

Giacovazzo, Carmelo ^{[1
,2
]}

Gozzo, Fabia ^{[3
]}

Moliterni, Anna ^{[1
]}

Polidori, Giampiero ^{[4
]}

Rizzi, Rosanna ^{[1
]}

机构：

[1] Ist Cristallog, I-70126 Bari, Italy

[2] Univ Bari, Dipartimento Geomineral, I-70125 Bari, Italy

[3] Paul Scherrer Inst, Swiss Light Source, CH-5232 Villigen, Switzerland

[4] Piazza Univ, Dipartimento Sci Terra, I-06100 Perugia, Italy

来源：

ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES | 2009年 / 65卷

关键词：

PROBABILITY-DISTRIBUTION FUNCTIONS; PHASE DETERMINATION; DIFFRACTION DATA; PATTERSON MAPS; REFINEMENT;

D O I：

10.1107/S0108767309016304

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The joint probability distribution function method is applied to multiple-wavelength anomalous dispersion (MAD) powder data. The distributions are calculated by assuming prior knowledge of the scattering intensities at two wavelengths and of the anomalous-scatterer substructure. The method leads to formulas estimating the full structure phases and their reliability. The procedure has been applied to two structures, one unknown and one known; the second was used as a control for the phasing procedure. In spite of the unavoidable peak overlapping in the diffraction pattern, the formulas proved to be very effective. Combined with a new algorithm for phase extension, they enabled the solution of both crystal structures. (C) 2009 International Union of Crystallography Printed in Singapore - all rights reserved

引用

页码：291 / 299

页数：9

共 17 条

[1] Automatic structure determination from powder data with EXPO2004
Altomare, A
Caliandro, R
Camalli, M
Cuocci, C
Giacovazzo, C
Moliterni, AGG
Rizzi, R
[J]. JOURNAL OF APPLIED CRYSTALLOGRAPHY, 2004, 37 : 1025 - 1028
[2] Correcting resolution bias in electron density maps of organic molecules derived by direct methods from powder data
Altomare, Angela
Cuocci, Corrado
Giacovazzo, Carmelo
Moliterni, Anna
Rizzi, Rosanna
[J]. JOURNAL OF APPLIED CRYSTALLOGRAPHY, 2008, 41 : 592 - 599
[3] Powder diffraction:: the new automatic least-squares Fourier recycling procedure in EXPO2005
Altomare, Angela
Cuocci, Corrado
Giacovazzo, Carmelo
Moliterni, Anna Grazia Giuseppina
Rizzi, Rosanna
[J]. JOURNAL OF APPLIED CRYSTALLOGRAPHY, 2006, 39 : 558 - 562
[4] Multiple-wavelength anomalous dispersion techniques applied to powder data: a probabilistic method for finding the substructure via joint probability distribution functions
Altomare, Angela
Belviso, Benny Danilo
Burla, Maria Cristina
Campi, Gaetano
Cuocci, Corrado
Giacovazzo, Carmelo
Gozzo, Fabia
Moliterni, Anna
Polidori, Giampiero
Rizzi, Rosanna
[J]. JOURNAL OF APPLIED CRYSTALLOGRAPHY, 2009, 42 : 30 - 35
[5] SAD or MAD phasing: location of the anomalous scatterers
Burla, MC
Carrozzini, B
Cascarano, GL
Giacovazzo, C
Polidori, G
[J]. ACTA CRYSTALLOGRAPHICA SECTION D-STRUCTURAL BIOLOGY, 2003, 59 : 662 - 669
[6] MAD phasing:: probabilistic estimate of |Foa|
Burla, MC
Carrozzini, B
Cascarano, GL
Giacovazzo, C
Polidori, G
Siliqi, D
[J]. ACTA CRYSTALLOGRAPHICA SECTION D-STRUCTURAL BIOLOGY, 2002, 58 : 928 - 935
[7] On the equivalence of the Rietveld method and the correlated integrated intensities method in powder diffraction
David, WIF
[J]. JOURNAL OF APPLIED CRYSTALLOGRAPHY, 2004, 37 : 621 - 628
[8] The method of joint probability distribution functions applied to MAD techniques. The two-wavelength case for acentric crystals
Giacovazzo, C
Siliqi, D
[J]. ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 2001, 57 : 700 - 707
[9] THEORETICAL WEIGHTING SCHEME FOR TANGENT-FORMULA DEVELOPMENT AND REFINEMENT AND FOURIER SYNTHESIS
GIACOVAZZO, C
[J]. ACTA CRYSTALLOGRAPHICA SECTION A, 1979, 35 (SEP): : 757 - 764
[10] Solving crystal structures from two-wavelength X-ray powder diffraction data - breaking the phase ambiguity in the noncentrosymmetric case
Gu, YX
Liu, YD
Hao, Q
Fan, HF
[J]. ACTA CRYSTALLOGRAPHICA SECTION A, 2000, 56 : 592 - 595

← 1 2 →