X射线粉末衍射的发展与应用——纪念X射线粉末衍射发现一百年(续前)
Development and Application of X-ray Powder Diffraction-To Commemorate the Discovery of X-ray Powder Diffraction for One Hundred Years (Continued)
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Abstract
中图分类号 TG115.22 DOI 10.11973/lhjy-wl201701009
所属栏目 专题讲座
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收稿日期 2016/4/20
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备注马礼敦(1935-),男,教授,主要从事X射线晶体学方面的教学与研究工作,ldma@fudan.edu.cn。
引用该论文: MA Li-dun. Development and Application of X-ray Powder Diffraction-To Commemorate the Discovery of X-ray Powder Diffraction for One Hundred Years (Continued)[J]. Physical Testing and Chemical Analysis part A:Physical Testing, 2017, 53(1): 33～41
马礼敦. X射线粉末衍射的发展与应用——纪念X射线粉末衍射发现一百年(续前)[J]. 理化检验－物理分册, 2017, 53(1): 33～41
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参考文献
【1】VISSER J W. A fully automatic program for finding the unit cell from powder data[J].Journal of Applied Crystallography,1969,2(3):89-95.
【2】WERNER P E,ERIKSSON L,WESTDAHL M. TREOR, a semi-exhaustive trial-and-error powder indexing program for all symmetries[J].Journal of Applied Crystallography,1985,18(5):367-370.
【3】BOULTIF A,LOUËR D.Indexing of powder diffraction patterns for low-symmetry lattices by the successive dichotomy method[J].Journal of Applied Crystallography,1991,24(6):987-993.
【4】RIETVELD H M.Line profiles of neutron powder-diffraction peaks for structure refinement[J].Acta Crystallographica,1967,22(1):151-152.
【5】RIETVELD H M.A profile refinement method for nuclear and magnetic structures[J].Journal of Applied Crystallography,1969,2(2):65-71.
【6】马礼敦.X射线粉末衍射的新起点——Rietveld全谱拟合[J].物理学进展,1996,16(2):251-271.
【7】PAWLEY G S.Unit-cell refinement from powder diffraction scans[J].Journal of Applied Crystallography,1981,14(6):357-361.
【8】BAIL A L.Extracting structure factors from powder diffraction data by iterating full pattern profile fitting[J].NIST Special Publication,1992,846:26-29.
【9】WU H X,MA L D.Abinitio structure determination of[Co(NH3)5Br]Br2 using conventional X-ray powder diffraction[J].Chinese Chemical Letters,1997,8(7):647-648.
【10】WESSELS T,BAERLOCHER C,MCCUSKER L B.Single-crystal-like diffraction data from polycrystalline materials[J].Science,1999,284(5413):477-479.
【11】LOUËR D,BOULTIF A.Some further considerations in powder diffraction pattern indexing with the dichotomy method[J].Powder Diffraction,2014,29(S2):S7-S12.
【12】COELHO A A.Indexing of powder diffraction patterns by iterative use of singular value decomposition[J].Journal of Applied Crystallography,2003,36(1):86-95.
【13】NEUMANN M A.X-cell:A novel indexing algorithm for routine tasks and difficult cases[J].Journal of Applied Crystallography,2003,36(2):356-365.
【14】MARKVARDSEN A J,DAVID W I,JOHNSON J C,et al.A probabilistic approach to space-group determination from powder diffraction data[J].Acta Crystallographica:Section A,2001,57(1):47-54.
【15】HARRIS K D M,TREMAYNE M,LIGHTFOOT P,et al.Crystal structure determination from powder diffraction data by Monte Carlo methods[J].Joural of the American Chemical Society,1994,116(8):3543-3547.
【16】NAKAMURA H,YAMAZAKI S,OHNISHI T,et al.The Monte Carlo method for finding missing atoms in solving crystal structures from powder diffraction data without applying a rigid-body approximation[J].Powder Diffraction,2001,16(2):65-70.
【17】饶光辉.信息论在粉末衍射结构分析中的应用——最大熵方法[J].物理,1996,25(10):595-601.
【18】COELHO A A.Whole-profile structure solution from powder diffraction data using simulated annealing[J].Journal of Applied Crystallography,2000,33(3):899-908.
【19】DAVID W I F,SHANKLAND K, STREEK J,et al.DASH:A program for crystal structure determination from powder diffraction data[J].Journal of Applied Crystallography,2006,39(6):910-915.
【20】HARRIS K D M,TREMAYME M.Crystal structure determination from powder diffraction data[J].Chemistry of Materials,1996,8(11):2554-2570.
【21】FENG Z J,DONG C.GEST:A program for structure determination from powder diffraction data using a genetic algorithm[J].Journal of Applied Crystallography,2007,40(3):583-588.
【22】BAERLOCHER C,GRAMM F,MASSVGER L,et al.Structure of the polycrystalline zeolite catalyst IM-5 solved by enhanced charge flipping[J].Science,2007,315:1113-1116.
【23】BAERLOCHER C,MCCUSKER L B,PALATINUS L.Charge flipping combined with histogram matching to solve complex crystal structures from powder diffraction data[J].Zeitschrift für Kristallographie-Crystalline Materials,2007,222(2):47-53.
【24】OSZLÁNYI G,SVTÖ A.The charge flipping algorithm[J].Acta Crystallographica:Section A,2008,64(1):123-134.
【25】SHANKLAND K,GILMORE C J.The Ab-initio determination of crystal structures from their powder diffraction patterns using a combination of entropy maximisation and likelihood ranking[J].Material Science Forum,1993,133:189-194.
【26】FAVRE-NICOLIN V, ČERNÝ R.A better FOX:Using flexible modelling and maximum likelihood to improve direct-space ab initio structure determination from powder diffraction[J].Zeitschrift für Kristallographie-Crystalline Materials,2004,219(12):847-856.
【27】DAVID W I F,SHANKLAND K.Structure determination from powder diffraction data[J].Acta Crystallographica:Section A,2008,64(Pt1):52-64.
【28】ZEWAIL A H.The new age of structural dynamics[J].Acta Crystallographica:Section A,2010,66(2):135-136.
【29】DREELE R B.Combined Rietveld and stereochemical restraint refinement of a protein crystal structure[J].Journal of Applied Crystallography,1999,32(6):1084-1089.
【30】LARSON A C,DREELE R B.General Structure Analysis System (GSAS)[CP].Los Alamos:Los Alamos National Laboratory,1994.
【31】MARGIOLAKI I,WRIGHT J P,WILMANNS M,et al.Second SH-3 domain of ponsin solved from powder diffraction[J].Joural of the American Chemical Society,2007,129(38):11865-11871.
【32】MARGIOLAKI I,WRIGHT J P.Powder crystallography on macromolecules[J].Acta Crystallographica:Section A,2008,64:169-180.
【33】SPENCE J C H.X-ray lasers and serial crystallography[J].IUCrJ,2015,2(3):305-306.
【34】CHAPMAN H N,FROMME P,BARTY A,et al.Femtosecond X-ray protein nanocrystallography[J].Nature,2011,470(7332):73-77.
【35】LANDAU E M,ROSENBUSCH J P.Lipidic cubic phases:A noyal concept for the crystallization of membrane proteins[J].Proceedings of the National Academy of Sciences,1996,93(25):14532-14535.
【36】SCHLICHTING I.Serial femtosecond crystallography:The first five years[J].IUCrJ,2015,2(2):246-255.
【37】NOGLY P,JAMES D,WANG D,et al.Lipidic cubic phase serial millisecond crystallography using synchrotron radiation[J].IUCrJ,2015,2(2):168-176.
【38】DEJOIE C,SMEETS S,BAERLOCHER C,et al.Serial snapshot crystallography for materials science with SwissFEL[J].IUCrJ,2015,2(3):361-370.
【39】GATI C,BOURENKOV G,KLINGE M,et al.Serial crystallography on in vivo grown microcrystals using synchrotron radiation[J].IUCrJ,2014,1(2):87-94.
【40】STELLATO F,OBERTHVR D,LIANG M,et al.Room-temperature macromolecule serial crystallography using synchrotron radiation[J].IUCrJ,2014,1(4):204-212.
【41】BOTHA S,NASS K,BARENDS T R,et al.Room-temperature serial crystallography at synchrotron X-ray sources using slowly flowing free-standing high-viscosity microstreams[J].Acta Crystallographica:Section D,2015,71(2):387-397.
【42】ZHANG T,JIN S,GU Y,et al.SFX analysis of non-biological polycrystalline samples[J].IUCrJ,2015,2(3):322-326.
【43】WHITE T A,KIRIAN R A,MARTIN A V,et al.CrystFEL:A software suite for snapshot serial crystallography[J].Journal of Applied Crystallography,2012,45(2):335-341.
【2】WERNER P E,ERIKSSON L,WESTDAHL M. TREOR, a semi-exhaustive trial-and-error powder indexing program for all symmetries[J].Journal of Applied Crystallography,1985,18(5):367-370.
【3】BOULTIF A,LOUËR D.Indexing of powder diffraction patterns for low-symmetry lattices by the successive dichotomy method[J].Journal of Applied Crystallography,1991,24(6):987-993.
【4】RIETVELD H M.Line profiles of neutron powder-diffraction peaks for structure refinement[J].Acta Crystallographica,1967,22(1):151-152.
【5】RIETVELD H M.A profile refinement method for nuclear and magnetic structures[J].Journal of Applied Crystallography,1969,2(2):65-71.
【6】马礼敦.X射线粉末衍射的新起点——Rietveld全谱拟合[J].物理学进展,1996,16(2):251-271.
【7】PAWLEY G S.Unit-cell refinement from powder diffraction scans[J].Journal of Applied Crystallography,1981,14(6):357-361.
【8】BAIL A L.Extracting structure factors from powder diffraction data by iterating full pattern profile fitting[J].NIST Special Publication,1992,846:26-29.
【9】WU H X,MA L D.Abinitio structure determination of[Co(NH3)5Br]Br2 using conventional X-ray powder diffraction[J].Chinese Chemical Letters,1997,8(7):647-648.
【10】WESSELS T,BAERLOCHER C,MCCUSKER L B.Single-crystal-like diffraction data from polycrystalline materials[J].Science,1999,284(5413):477-479.
【11】LOUËR D,BOULTIF A.Some further considerations in powder diffraction pattern indexing with the dichotomy method[J].Powder Diffraction,2014,29(S2):S7-S12.
【12】COELHO A A.Indexing of powder diffraction patterns by iterative use of singular value decomposition[J].Journal of Applied Crystallography,2003,36(1):86-95.
【13】NEUMANN M A.X-cell:A novel indexing algorithm for routine tasks and difficult cases[J].Journal of Applied Crystallography,2003,36(2):356-365.
【14】MARKVARDSEN A J,DAVID W I,JOHNSON J C,et al.A probabilistic approach to space-group determination from powder diffraction data[J].Acta Crystallographica:Section A,2001,57(1):47-54.
【15】HARRIS K D M,TREMAYNE M,LIGHTFOOT P,et al.Crystal structure determination from powder diffraction data by Monte Carlo methods[J].Joural of the American Chemical Society,1994,116(8):3543-3547.
【16】NAKAMURA H,YAMAZAKI S,OHNISHI T,et al.The Monte Carlo method for finding missing atoms in solving crystal structures from powder diffraction data without applying a rigid-body approximation[J].Powder Diffraction,2001,16(2):65-70.
【17】饶光辉.信息论在粉末衍射结构分析中的应用——最大熵方法[J].物理,1996,25(10):595-601.
【18】COELHO A A.Whole-profile structure solution from powder diffraction data using simulated annealing[J].Journal of Applied Crystallography,2000,33(3):899-908.
【19】DAVID W I F,SHANKLAND K, STREEK J,et al.DASH:A program for crystal structure determination from powder diffraction data[J].Journal of Applied Crystallography,2006,39(6):910-915.
【20】HARRIS K D M,TREMAYME M.Crystal structure determination from powder diffraction data[J].Chemistry of Materials,1996,8(11):2554-2570.
【21】FENG Z J,DONG C.GEST:A program for structure determination from powder diffraction data using a genetic algorithm[J].Journal of Applied Crystallography,2007,40(3):583-588.
【22】BAERLOCHER C,GRAMM F,MASSVGER L,et al.Structure of the polycrystalline zeolite catalyst IM-5 solved by enhanced charge flipping[J].Science,2007,315:1113-1116.
【23】BAERLOCHER C,MCCUSKER L B,PALATINUS L.Charge flipping combined with histogram matching to solve complex crystal structures from powder diffraction data[J].Zeitschrift für Kristallographie-Crystalline Materials,2007,222(2):47-53.
【24】OSZLÁNYI G,SVTÖ A.The charge flipping algorithm[J].Acta Crystallographica:Section A,2008,64(1):123-134.
【25】SHANKLAND K,GILMORE C J.The Ab-initio determination of crystal structures from their powder diffraction patterns using a combination of entropy maximisation and likelihood ranking[J].Material Science Forum,1993,133:189-194.
【26】FAVRE-NICOLIN V, ČERNÝ R.A better FOX:Using flexible modelling and maximum likelihood to improve direct-space ab initio structure determination from powder diffraction[J].Zeitschrift für Kristallographie-Crystalline Materials,2004,219(12):847-856.
【27】DAVID W I F,SHANKLAND K.Structure determination from powder diffraction data[J].Acta Crystallographica:Section A,2008,64(Pt1):52-64.
【28】ZEWAIL A H.The new age of structural dynamics[J].Acta Crystallographica:Section A,2010,66(2):135-136.
【29】DREELE R B.Combined Rietveld and stereochemical restraint refinement of a protein crystal structure[J].Journal of Applied Crystallography,1999,32(6):1084-1089.
【30】LARSON A C,DREELE R B.General Structure Analysis System (GSAS)[CP].Los Alamos:Los Alamos National Laboratory,1994.
【31】MARGIOLAKI I,WRIGHT J P,WILMANNS M,et al.Second SH-3 domain of ponsin solved from powder diffraction[J].Joural of the American Chemical Society,2007,129(38):11865-11871.
【32】MARGIOLAKI I,WRIGHT J P.Powder crystallography on macromolecules[J].Acta Crystallographica:Section A,2008,64:169-180.
【33】SPENCE J C H.X-ray lasers and serial crystallography[J].IUCrJ,2015,2(3):305-306.
【34】CHAPMAN H N,FROMME P,BARTY A,et al.Femtosecond X-ray protein nanocrystallography[J].Nature,2011,470(7332):73-77.
【35】LANDAU E M,ROSENBUSCH J P.Lipidic cubic phases:A noyal concept for the crystallization of membrane proteins[J].Proceedings of the National Academy of Sciences,1996,93(25):14532-14535.
【36】SCHLICHTING I.Serial femtosecond crystallography:The first five years[J].IUCrJ,2015,2(2):246-255.
【37】NOGLY P,JAMES D,WANG D,et al.Lipidic cubic phase serial millisecond crystallography using synchrotron radiation[J].IUCrJ,2015,2(2):168-176.
【38】DEJOIE C,SMEETS S,BAERLOCHER C,et al.Serial snapshot crystallography for materials science with SwissFEL[J].IUCrJ,2015,2(3):361-370.
【39】GATI C,BOURENKOV G,KLINGE M,et al.Serial crystallography on in vivo grown microcrystals using synchrotron radiation[J].IUCrJ,2014,1(2):87-94.
【40】STELLATO F,OBERTHVR D,LIANG M,et al.Room-temperature macromolecule serial crystallography using synchrotron radiation[J].IUCrJ,2014,1(4):204-212.
【41】BOTHA S,NASS K,BARENDS T R,et al.Room-temperature serial crystallography at synchrotron X-ray sources using slowly flowing free-standing high-viscosity microstreams[J].Acta Crystallographica:Section D,2015,71(2):387-397.
【42】ZHANG T,JIN S,GU Y,et al.SFX analysis of non-biological polycrystalline samples[J].IUCrJ,2015,2(3):322-326.
【43】WHITE T A,KIRIAN R A,MARTIN A V,et al.CrystFEL:A software suite for snapshot serial crystallography[J].Journal of Applied Crystallography,2012,45(2):335-341.
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