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| GUI: Olex2[1] Structure refinement: SHELXL[2] |
上海某高校友友遇到如下审稿意见： | 审稿意见 | 大意 | | Add _chemical_name_common, _chemical_name_systematic. | 添加_chemical_name_common、_chemical_name_systematic。 |
该审稿意见是让把CIF[3]中如图1所示两个化学名称条目信息完善。
▲图1 CIF中化学名称条目 | Trivial name by which the compound is commonly known. | 该化合物的俗名。 |
| IUPAC or Chemical Abstracts full name of the compound. | 化合物的IUPAC或化学文摘全名。 |
以Olex2内置数据sucrose为例，其化合物全名（不包含手性构型）可以由ChemDraw[4]生成，如图2所示。 ▲图2 ChemDraw给出的sucrose全名 或者也可以在CCDC[5]中查询（参阅视频“CCDC基操-通过化合物名称查找其CIF文件：https://www.bilibili.com/video/BV1vD421P7xz”），如图3所示。
▲图3 CCDC查到的sucrose全名 本案例结构的俗名就是sucrose（蔗糖），因此这两个条目完善后CIF如图4所示。
▲图4 完善的化学名称条目 在Olex2中，Report>>Crystal下的Systematic Name处可以填写化合物全名，如图5所示。
▲图5 Olex2中化合物全名填写位置 俗名则需要手动编辑CIF文件，或者借助CIF编辑器来填写了。 视频讲解请参阅： 晶体数据审稿意见-化合物全名和俗名：https://www.bilibili.com/video/BV11b4reEEx5 | [1] 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. [2] (a) Sheldrick, G. M. SHELXL-2019/3, Program for Crystal Structure Refinement, University of Göttingen, Germany, 2019. (b) Sheldrick, G. M. A Short History of SHELX. Acta Cryst. 2008, A64, 112–122. DOI: 10.1107/S0108767307043930. (c) Sheldrick, G. M. Crystal Structure Refinement with SHELXL. Acta Cryst. 2015, C71, 3–8. DOI: 10.1107/S2053229614024218. (d) Lübben, J.; Wandtke, C. M.; Hübschle, C. B.; Ruf, M.; Sheldrick, G. M.; Dittrich, B. Aspherical scattering factors for SHELXL – model, implementation and application. Acta Cryst. 2019, A75, 50–62. DOI: 10.1107/S2053273318013840. [3] (a) Hall, S. R.; Allen, F. H. Brown, I. D. The Crystallographic Information File (CIF): a New Standard Archive File for Crystallography. Acta Cryst. 1991, A47, 655–685. DOI: 10.1107/S010876739101067X. (b) Hall, S. R. The STAR File: A New Format for Electronic Data Transfer and Archiving. J. Chem. Inf. Comput. Sci. 1991, 31, 326–333. DOI: 10.1021/ci00002a020. (c) Hall, S. R.; Spadaccini, N. The STAR File: Detailed Specifications. J. Chem. Inf. Comput. Sci. 1994, 34, 505–508. DOI: 10.1021/ci00019a005. [4] (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 Park Drive, 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 Drawing Software: 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. ChemDraw 8 Ultra, Windows and Macintosh Versions. J. Chem. Inf. Comput. Sci. 2004, 44, 2225–2226. DOI: 10.1021/ci040123t. (f) Cousins, K. R. ChemDraw Ultra 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 Package ChemOffice Ultra 2005. J. Chem. Inf. Model. 2005, 45, 1474–1477. DOI: 10.1021/ci050273j. (h) Mills, N. ChemDraw Ultra 10.0 CambridgeSoft, 100 CambridgePark Drive, Cambridge, MA 02140. www.cambridgesoft.com. Commercial Price: $1910 for download, $2150 for CD-ROM; Academic Price: $710 for download, $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. Software Review 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. [5] (a) Allen, F. H. The Cambridge Structural Database: a quarter of a million crystal structures and rising. Acta Cryst. 2002, B58, 380–388. DOI: 10.1107/S0108768102003890. (b) Allen, F. H. The Cambridge Structural Database: a quarter of a million crystal structures and rising. Acta Cryst. 2016, B72, 171–179. DOI: 10.1107/S2052520616003954. |
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发表于 2025-5-20 07:17:54
