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中国晶体学会第六届学术年会暨会员代表大会——多晶（粉晶...

作者： Bob Baoping He bruker axs

＜正＞Powder X-ray diffraction（PXRD）can characterize materials of all kinds,such as metals,polymers,ceramics,semiconductors,thin films,biomaterials and *** advance in two-dimensional X-ray detectors has further enhanced the applications of *** 2D diffraction pattern contains abundant information about the atomic arrangement,microstructure and defects of

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TWO-DIMENSIONAL XRD FOR PHARMACEUTICAL

TWO-DIMENSIONAL XRD FOR PHARMACEUTICAL

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中国晶体学会第四届全国会员代表大会暨学术会议

作者： Bob B.He bruker axs MadisonWisconsinUSA

＜正＞Applications of two-dimensional X-ray diffraction for pharmaceutical research and discovery have dramatically increased since the first high-throughput XRD screening system was introduced in *** has been well recognized that two-dimensional x-ray diffraction is ideal for analyzing samples of limited quantity,which is a typical case for pharmaceutical samples, with better data quality and fast data collection.A two-dimensional diffraction pattern contains information for phase identification,polymorphous structures,crystallinity,particle size and distribution,phase transformation,melting point,and preferred *** one or group of these parameters can be used as criteria for high-throughput screening.

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Pushing the Limits of Microfocus X-ray Sources for Biological Crystallography

Pushing the Limits of Microfocus X-ray Sources for Biologica...

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中国晶体学会第六届学术年会暨会员代表大会（大分子晶体学...

作者： L.Kuttnik H.Li J.Wiesmann V.Smith S.Freisz J.Graf C.Michaelsen Incoatec GmbH bruker axs GmbH

＜正＞Modern microfocus X-ray sources define the state-of-the-art for most applications in X-ray *** sources are usually combined with multilayer X-ray mirrors which are excellent X-ray optical devices for beam shaping and preserving the brightness of the *** performance of the newest generation comes close to the performance of modern microfocus

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Synthesis and Molecular Structures of Two Novel π-Conjugation Extended Dithia[3.3]metacyclophanes

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Crystal Structure Theory and Applications 2017年第1期6卷 1-10页

作者： Tetsuji Moriguchi Daisuke Yakeya Venkataprasad Jalli Akihiko Tsuge Kenji Yoza Department of Applied Chemistry Faculty of Engineering Kyushu Institute of Technology Kitakyushu Japan bruker axs Yokohama Japan

Two novel dithia[3.3]metacyclophanes substituted with ethynyl groups were synthesized as small-sized metacyclophanes from the corresponding brominated dithia-metacyclophanes via C-C bond formation reaction. These compounds were characterized by using 1H NMR, mass spectrometry and elemental analyses. The exact structures were determined by using X-ray diffraction analyses. X-ray diffraction analysis results revealed that these compounds have anti conformations because of existence of intermolecular π-π interaction and some short contacts in the crystal. The long wavelength fluorescence was observed for one of the compound having a pyrene moiety in solid state because of the existence of the intermolecular π-π interaction between two pyrene units.

关键词： Cyclophane X-Ray Analysis Suzuki Coupling π-Conjugation

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ADVANCES IN INDEXING OF POWDER DIFFRACTION PATTERNS:ITERATIVE USE OF SINGULAR VALUE DECOMPOSITION AND MONTE-CARLO BASED WHOLE POWDER PATTERN DECOMPOSITION

ADVANCES IN INDEXING OF POWDER DIFFRACTION PATTERNS:ITERATIV...

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第八届全国X射线衍射学术会议

作者： A．A．Coelho A．Kern bruker axs GmbH stliche Rheinbrückenstraβe 5076187 KarlsruheGermany bruker axs GmbH stliche Rheinbrückenstraβe 5076187 KarlsruheGermany

＜正＞Two fast and simple methods for indexing powder diffraction patterns have been developed for large and small lattices of all symmetries:“SVD-Index”and“LP-Search”. “SVD-Index”operates on d-values extracted from reasonable quality powder *** to its success is the use of Singular Value Decomposition（SVD）in an iterative manner for solving linear equations relating hkl’s to *** method is relatively insensitive to missing high

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TOPAS: A NEW DIMENSION IN XRPD PROFILE ANALYSIS

TOPAS: A NEW DIMENSION IN XRPD PROFILE ANALYSIS

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第八届全国X射线衍射学术会议

作者： A．KERN bruker-axs GmbH stliche Rheinbrückenstraβe 50D-76187 Karlsruhe

＜正＞X-ray diffraction line profile fitting approaches,from single line fitting up to whole powder pattern fitting,with or without reference to a structural model, have been widely recognised to be the most important evaluation methods for material *** particular,the Rietveld structure refinement method has turned out to be uniquely valuable for（micro）structural analysis of nearly all classes of crystalline materials.

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Recent Development in Two-dimensional XRD

Recent Development in Two-dimensional XRD

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第九届全国X-射线衍射学术大会暨国际衍射数据中心（IC...

作者： Bob Baoping He bruker axs Inc. 5465 East Cheryl Parkway Madison Wisconsin 53711 USA

＜正＞Two-dimensional x-ray diffraction refers to x-ray diffraction applications with a two- dimensional detector and corresponding data reduction and *** provides far more information than the conventional one-dimensional *** paper summarizes the recent development in two- dimensional x-ray diffraction theory,instrumentation,and various applications,such as phase ID,stress, texture,forensic and archaeology analysis.

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STRUCTURE DETERMINATION FROM POWDER AND SINGLE CRYSTAL DATA BY SIMULATED ANNEALING

STRUCTURE DETERMINATION FROM POWDER AND SINGLE CRYSTAL DATA ...

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第八届全国X射线衍射学术会议

作者： A．KERN bruker-axs GmbH stliche Rheinbrückenstraβe 50D-76187 Karlsruhe

＜正＞A new program package for profile and structure analysis（TOPAS）has been developed with particular emphasis placed on improving stability and *** is built around a general non-linear least squares system written specifically to integrate various types single crystal and powder diffraction *** includes the ability to refine on laboratory/synchrotron/neutron powder diffraction and single crystal data simultaneously. All currently employed profile fitting techniques such as single line fitting,whole power pattern fitting,whole powder pattern decomposition （according to Pawley and Lebail）as well as Rietveld refinement are supported and can be combined for analysis of multi phase patterns.

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STRUCTURE DETERMINATION OF CAFFEINE ANHYDROUS C8H10N4O2 FROM POWDER DIFFRACTION DATA WITH TOPAS

STRUCTURE DETERMINATION OF CAFFEINE ANHYDROUS C8H10N4O2 FROM...

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第八届全国X射线衍射学术会议

作者： A．Kern F．Stowasser C．Lehmann bruker axs GmbH stliche Rheinbrückenstraβe 5076187 KarlsruheGermany bruker axs GmbH stliche Rheinbrückenstraβe 5076187 KarlsruheGermany Max-Planck-lnstitut fuer Kohleforschung D-45470 MuehlheimGermany

＜正＞TOPAS is a program package for profile and structure analysis,which has been developed with particular emphasis placed on improving stability and *** is built around a general non-linear least squares system written specifically to integrate various types of powder diffraction and single crystal *** includes the ability to refine on laboratory/synchrotron/CW and

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CONVOLUTION BASED PROFILE FITTING

CONVOLUTION BASED PROFILE FITTING

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第八届全国X射线衍射学术会议

作者： A：Kern A．A．Coelho R．W．Cheary bruker axs GmbH stliche Rheinbrückenstraβe 5076187 KarlsruheGermany bruker axs GmbH stliche Rheinbrückenstraβe 5076187 KarlsruheGermany University of Technology Sydney BroadwaySydneyNSWAustralia 2007

＜正＞In convolution based profile fitting profiles are generated by convoluting functions together to form the observed profile *** a convolution ofn functions this process can be written as

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