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In addition to identifying useful innovations that have come into general use through their implementation in\u003Cjats:italic>SHELX\u003C\u002Fjats:italic>, a critical analysis is presented of the less-successful features, missed opportunities and desirable improvements for future releases of the software. An attempt is made to understand how a program originally designed for photographic intensity data, punched cards and computers over 10000 times slower than an average modern personal computer has managed to survive for so long.\u003Cjats:italic>SHELXL\u003C\u002Fjats:italic>is the most widely used program for small-molecule refinement and\u003Cjats:italic>SHELXS\u003C\u002Fjats:italic>and\u003Cjats:italic>SHELXD\u003C\u002Fjats:italic>are often employed for structure solution despite the availability of objectively superior programs.\u003Cjats:italic>SHELXL\u003C\u002Fjats:italic>also finds a niche for the refinement of macromolecules against high-resolution or twinned data;\u003Cjats:italic>SHELXPRO\u003C\u002Fjats:italic>acts as an interface for macromolecular applications.\u003Cjats:italic>SHELXC\u003C\u002Fjats:italic>,\u003Cjats:italic>SHELXD\u003C\u002Fjats:italic>and\u003Cjats:italic>SHELXE\u003C\u002Fjats:italic>are proving useful for the experimental phasing of macromolecules, especially because they are fast and robust and so are often employed in pipelines for\u003Cjats:italic>high-throughput\u003C\u002Fjats:italic>phasing. 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Crystallographic Computing 5: from Chemistry to Biology, edited by D. Moras, A. D. Podjarny & J. C. Thierry, pp. 145-157. Chester, Oxford: IUCr\u002FOxford University Press.",{},{"id":18,"text":370,"url":18,"identifiers":371},"Sheldrick, G. M. (1993). Crystallographic Computing 6: a Window on Modern Crystallography, edited by H. D. Flack, L. Párkányi & K. Simon, pp. 100-122. Chester, Oxford: IUCr\u002FOxford University Press.",{},{"id":18,"text":373,"url":18,"identifiers":374},"Sheldrick, G. M. (1996). Crystallographic Computing 7: Proceedings from the Macromolecular Crystallography Computing School, edited by P. E. Bourne & K. Watenpaugh, http:\u002F\u002Fwww.iucr.org\u002Fiucr-top\u002Fcomm\u002Fccom\u002FSchool96\u002Fiucr.html.",{},{"id":18,"text":376,"url":18,"identifiers":377},"Sheldrick, 1997, Methods Enzymol., 276, 628, 10.1016\u002FS0076-6879(97)76083-X",{"doi":378},"10.1016\u002FS0076-6879(97)76083-X",{"id":18,"text":380,"url":18,"identifiers":381},"Sheldrick, G. M. (1998). 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This method is based on the fitting between theoretical calculations and experimental intensities of energy-filtered two-dimensional CBED patterns containing higher-order Laue-zone (HOLZ) reflections. The use of HOLZ reflections is essential for the method because small displacements of atoms can be sensitively detected using HOLZ reflections with large reciprocal vectors. For this purpose, a new Ω-filter transmission microscope (JEM-2010FEF), which can take energy-filtered CBED patterns up to a high angle with a small distortion, and a new analysis program to refine structural parameters, which is based on many-beam Bloch-wave calculations and nonlinear least-squares fitting, have been developed. As a test example, a positional parameter and isotropic and anisotropic Debye–Waller factors of CdS have been refined. Two-dimensional CBED patterns calculated with the refined parameters show very good agreement with the experimental ones, and the refined values of the parameters also agree well with the result of a single-crystal X-ray diffraction experiment. Important problems of the analysis procedure are discussed item by item.\u003C\u002Fjats:p>",{"EN":1123},"Refinement of crystal structural parameters using two-dimensional energy-filtered CBED patterns",{"VOID":1125},"10927304",{"VOID":1127},"10.1107\u002Fs0108767399005401","2024-10-14T03:11:36.534+00:00",[68],"https:\u002F\u002Fscripts.iucr.org\u002Fcgi-bin\u002Fpaper?S0108767399005401",[1132,1151],{"id":1133,"sortIndex":19,"researcher":18,"roles":1134,"affiliations":1135,"properties":1144,"displayName":1148,"givenName":18,"familyName":18},"59385cc7-e069-4b4f-8767-457976395e88",[],[1136],{"id":1137,"sortIndex":19,"affiliation":1138,"properties":18},"b86dac95-03c8-48fa-8f16-da0b47be61ca",{"id":1137,"createTime":18,"updateTime":18,"relativeEntities":1139,"slug":18,"properties":1140,"entityType":18,"verifyStatus":18,"verifyTime":18,"verifyNote":18,"languages":18,"translateLanguages":18,"viewCount":18,"url":18,"parentIds":1143,"statistic":18},[],{"title":1141},{"VI":1142},"Research Institute for Scientific Measurements, Tohoku University, Katahira 2-1-1, Aoba-ku, Sendai 980-8577, Japan",[],{"orcid":1145,"title":1147,"openalex":1149},{"VOID":1146},"https:\u002F\u002Forcid.org\u002F0000-0001-9414-2891",{"EN":1148},"Kenji Tsuda",{"VOID":1150},"A5077157250",{"id":1152,"sortIndex":29,"researcher":18,"roles":1153,"affiliations":1154,"properties":1161,"displayName":1163,"givenName":18,"familyName":18},"5689b81d-33f3-407f-9b40-c2c22d9525df",[],[1155],{"id":1137,"sortIndex":19,"affiliation":1156,"properties":18},{"id":1137,"createTime":18,"updateTime":18,"relativeEntities":1157,"slug":18,"properties":1158,"entityType":18,"verifyStatus":18,"verifyTime":18,"verifyNote":18,"languages":18,"translateLanguages":18,"viewCount":18,"url":18,"parentIds":1160,"statistic":18},[],{"title":1159},{"VI":1142},[],{"title":1162,"openalex":1164},{"EN":1163},"Michiyoshi Tanaka",{"VOID":1165},"A5029600361",{"url":18,"publisher":1167,"properties":1180},{"id":6,"createTime":7,"updateTime":8,"relativeEntities":1168,"slug":10,"properties":1169,"entityType":16,"verifyStatus":17,"verifyTime":18,"verifyNote":18,"languages":18,"translateLanguages":18,"viewCount":19,"subjectFields":1172,"manageAffiliations":1173,"indexDatabases":1174,"url":18,"thumbnailPath":18,"statistic":1175,"gsStatistic":18,"type":18,"analyzePriority":18},[],{"issn":1170,"title":1171},{"VOID":13},{"EN":15},[],[],[],{"impactFactor":19,"impactFactorByYear":1176,"i10Index":25,"i10IndexLast5Year":19,"totalPublication":26,"totalPublicationByYear":1177,"totalCitation":30,"totalCitationByYear":1178,"totalCitationPerPublication":40,"totalCitationPerPublicationByYear":1179,"hindexLast5Year":25,"hindex":25},{},{"1983":28,"1985":29,"1986":29,"1987":29,"1990":29,"1991":28,"1994":29,"1995":29,"2008":29},{"1983":32,"1985":33,"1986":34,"1987":29,"1990":35,"1991":36,"1994":37,"1995":38,"2008":39},{"1983":42,"1985":33,"1986":34,"1987":29,"1990":35,"1991":43,"1994":37,"1995":38,"2008":39},{"issue":1181,"pages":1183,"volume":1185},{"VOID":1182},"5",{"VOID":1184},"939-954",{"VOID":1186},"55",{"total":118,"publishYear":1188,"statisticByYear":1189},1999,{"2012":708,"2013":708,"2014":709,"2015":651,"2016":492,"2017":606,"2018":651,"2019":709,"2020":578,"2021":709,"2022":578,"2023":606,"2024":492},"1999-09-01",[],[]]