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数据还原不当导致数据完整度不够 案例来源：CCDC[1] 2283669, 2408897. Inorg. Chem. 2024, 63, 9539‒9551. DOI[2]:10.1021/acs.inorgchem.3c04079. 案例结构如图1所示（由ChemBioDraw[3]绘制）。 ▲图1 案例结构 其衍射图如图2所示（由APEX4[4]呈现），钼靶测试，曝光时间为1秒，衍射较弱。 ▲图2 衍射图 如图3所示，指标化得到晶胞参数，有两个角度较为接近90°，疑似单斜晶系，Bravais Lattice程序默认选择Monoclinic C。 ▲图3 晶胞参数和Bravais Lattice 按照MonoclinicC进行数据还原，最后解析后是三斜晶系第2号空间群Pī，完整度只有79.6%，如图4所示（由Olex2[5]呈现）。 ▲图4 Monoclinic C还原结果 于是返回APEX4，重新还原数据，按照Triclinic P进行数据还原，则完整度为99.9%，如图5所示。 ▲图5 Triclinic P还原结果 相关视频： 单晶结构解析练习361(数据还原-文献案例-无序处理)：https://www.bilibili.com/video/BV177kxY1EME 参考文献 [1] (a) Allen, F. H. The Cambridge StructuralDatabase: A Quarter of a Million Crystal Structures and Rising. Acta Cryst. 2002, B58, 380–388. DOI: 10.1107/S0108768102003890. (b) Groom, C. R.;Bruno, I. J.; Lightfoot, M. P.; Ward, S. C. The Cambridge Structural Database. Acta Cryst. 2016, B72, 171–179. DOI: 10.1107/S2052520616003954. (c) Mitchell, J.;Robertson, J. H.; Raithby, P. R. Cambridge Crystallographic Data Centre (CCDC).Comprehensive Coordination Chemistry III2021, 413–437. DOI: 10.1016/B978-0-12-409547-2.14829-2. [2] (a) InternationalOrganization for Standardization (2012). ISO 26324:2012. Information and Documentation – Digital Object Identifier System. http://www.iso.org/iso/catalogue_detail.htm?csnumber=43506. (b) McDonald J. D.;Levine-Clark, M. Encyclopedia of Libraryand Information Sciences. Fourth Edition, CRC Press, 2017. DOI: 10.1081/e-elis4. (c) Liu, J. Digital ObjectIdentifier (DOI) and DOI Services: An Overview. Libri 2021, 71, 349‒360. DOI:10.1515/libri-2020-0018. (d) International Organization forStandardization (2022). ISO 26324:2022. Informationand Documentation – Digital Object Identifier System. https://www.iso.org/standard/81599.html[3] (a) Klein, F. M.CS ChemDraw Pro,1 Version 3.1 for Windows. J. Chem. Inf. Comput. Sci. 1995, 35, 166–167. DOI: 10.1021/ci00023a026. (b)Cousins, K. R. ChemDraw 6.0 Ultra CambridgeSoft Corporation, 100 Cambridge ParkDrive, Cambridge, MA 02140. http://www.camsoft.com. Commercial Price: $1395.Academic Price: $699. J. Am. Chem. Soc. 2000, 122, 10257–10258. DOI: 10.1021/ja0047572.(c) Buntrock, R. E. ChemOffice Ultra 7.0. J. Chem. Inf. Comput. Sci. 2002, 42, 1505–1506. DOI: 10.1021/ci025575p. (d) Li, Z.; Wan, H.; Shi, Y.;Ouyang, P. Personal Experience with Four Kinds of Chemical Structure DrawingSoftware: Review on ChemDraw, ChemWindow, ISIS/Draw, and ChemSketch. J. Chem. Inf. Comput. Sci. 2004, 44, 1886–1890. DOI: 10.1021/ci049794h.(e) Mendelsohn, L. D. ChemDraw8 Ultra, Windows and Macintosh Versions. J. Chem. Inf. Comput. Sci. 2004, 44, 2225–2226. DOI: 10.1021/ci040123t. (f) Cousins, K. R. ChemDrawUltra 9.0. CambridgeSoft, 100 CambridgePark Drive, Cambridge, MA 02140. www.cambridgesoft.com. See Web site for pricing options. J. Am. Chem. Soc. 2005, 127, 4115–4116. DOI:10.1021/ja0410237. (g) Zielesny, A. Chemistry Software PackageChemOffice Ultra 2005. J. Chem. Inf.Model. 2005, 45, 1474–1477. DOI:10.1021/ci050273j. (h) Mills, N. ChemDraw Ultra 10.0 CambridgeSoft, 100CambridgePark Drive, Cambridge, MA 02140. www.cambridgesoft.com. CommercialPrice: $1910 for download, $2150 for CD-ROM; Academic Price: $710 fordownload, $800 for CD-ROM. J. Am. Chem. Soc. 2006, 128, 13649–13650. DOI: 10.1021/ja0697875. (i) Kerwin, S. M.ChemBioOffice Ultra 2010 Suite. J. Am. Chem. Soc. 2010, 132, 2466–2467. DOI: 10.1021/ja1005306. (j) Milne, G. W. A. SoftwareReview of ChemBioDraw 12.0. J. Chem. Inf.Model. 2010, 50, 2053. DOI:10.1021/ci100385n. (k) Narayanaswamy, V. K.; Rissdörfer, M.; Odhav, B.Review on CambridgeSoft ChemBioDraw Ultra 13.0v. Int. J. Theor. Appl. Sci. 2013, 5, 43–49. [4] Bruker (2021). APEX4 (Version 2021.4-1). Program for Data Collection on AreaDetectors. Bruker AXS Inc., Madison, Wisconsin, USA. [5] Dolomanov, O. V.;Bourhis, L. J.; Gildea, R. J.; Howard, J. A. K.; Puschmann, H. OLEX2: A Complete Structure Solution,Refinement and Analysis Program. J. Appl. Cryst. 2009, 42, 339–341. DOI: 10.1107/S0021889808042726. 声明：本文仅代表个人观点，笔者学识有限，资料整理过程中可能存在疏漏错误，请不吝指正。 如需PDF文档，请从以下链接下载： 通过网盘分享的文件：数据还原不当导致数据完整度不够.pdf --来自百度网盘超级会员v1的分享
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