Citation: Wenyan Dan, Weijie Li, Xiaogang Wang. The Technical Analysis of Visual Software ShelXle for Refinement of Small Molecular Crystal Structure[J]. University Chemistry, 2024, 39(3): 63-69. doi: 10.3866/PKU.DXHX202302060
小分子晶体结构精修可视化软件ShelXle的技术分析
English
The Technical Analysis of Visual Software ShelXle for Refinement of Small Molecular Crystal Structure
-
Key words:
- Crystal structure
- / Structure refinement
- / ShelXle
-
-
[1]
K. 彼得∙ C. 福尔哈特, 尼尔· E. 肖尔. 有机化学——结构与功能. 第8版. 戴立信, 席振峰, 罗三中, 译. 北京: 化学工业出版社, 2020: 1-2.
-
[2]
淡文彦, 孔璐璐, 王晓岗. 大学化学, 2022, 37 (1), 2103058.
-
[3]
陈小明, 蔡继文. 单晶结构分析原理与实践. 第2版. 北京: 科学出版社, 2007: 39.
-
[4]
马勒. 晶体结构精修——晶体学者的SHELXL软件指南. 陈昊鸿, 译. 北京: 高等教育出版社, 2010: 9-10.
-
[5]
Sheldrick, G. M. Acta Crystallogr. Sect. A 2008, A64 (1), 112.Sheldrick, G. M. Acta Crystallogr. Sect. A 2008, A64 (1), 112.
-
[6]
Nicolet. XP-molecular Geometry and Display. Nicolet X-ray Instruments: Madison, WI, USA, 1981.Nicolet. XP-molecular Geometry and Display. Nicolet X-ray Instruments: Madison, WI, USA, 1981.
-
[7]
Farrugia, L. J. J. Appl. Crystallogr. 1999, 32 (4), 837.Farrugia, L. J. J. Appl. Crystallogr. 1999, 32 (4), 837.
-
[8]
Bruker. XSHELL. Bruker AXS Inc.: Madison, WI, USA, 2000.Bruker. XSHELL. Bruker AXS Inc.: Madison, WI, USA, 2000.
-
[9]
Barbour, L. J. J. Supramol. Chem. 2001, 1, 189.Barbour, L. J. J. Supramol. Chem. 2001, 1, 189.
-
[10]
Dolomanov, O. V.; Bourhis, L. J.; Gildea, R. J.; Howard, J. A. K.; Puschmann, H. J. Appl. Crystallogr. 2009, 42 (2), 339.Dolomanov, O. V.; Bourhis, L. J.; Gildea, R. J.; Howard, J. A. K.; Puschmann, H. J. Appl. Crystallogr. 2009, 42 (2), 339.
-
[11]
Spek, A. L. Acta Crystallogr. Sect. D 2009, D65 (2), 148.Spek, A. L. Acta Crystallogr. Sect. D 2009, D65 (2), 148.
-
[12]
Hübschle, C. B.; Sheldrick, G. M.; Dittrich B. J. Appl. Crystallogr. 2011, 44 (6), 1281.Hübschle, C. B.; Sheldrick, G. M.; Dittrich B. J. Appl. Crystallogr. 2011, 44 (6), 1281.
-
[13]
Kratzert, D.; Krossing, I. J. Appl. Crystallogr. 2018, 51 (3), 928.Kratzert, D.; Krossing, I. J. Appl. Crystallogr. 2018, 51 (3), 928.
-
[14]
Bruker. XPREP, Version 2008/2; Bruker AXS Inc.: Madison, WI, USA, 2008.Kratzert, D.; Krossing, I. J. Appl. Crystallogr. 2018, 51 (3), 928.Bruker. XPREP, Version 2008/2; Bruker AXS Inc.: Madison, WI, USA, 2008.Kratzert, D.; Krossing, I. J. Appl. Crystallogr. 2018, 51 (3), 928.
-
[15]
Pennington, W. T. J. Appl. Crystallogr. 1999, 32 (5), 1028.Pennington, W. T. J. Appl. Crystallogr. 1999, 32 (5), 1028.
-
[16]
Sheldrick, G. M. Acta Crystallogr. Sect. A 2015, A71 (1), 3.Sheldrick, G. M. Acta Crystallogr. Sect. A 2015, A71 (1), 3.
-
[17]
Sheldrick, G. M. Acta Crystallogr. Sect. A 1990, A46 (6), 467.Sheldrick, G. M. Acta Crystallogr. Sect. A 1990, A46 (6), 467.
-
[18]
Usón, I.; Sheldrick, G. M. Acta Crystallogr. Sect. D 2018, D74 (2), 106.Usón, I.; Sheldrick, G. M. Acta Crystallogr. Sect. D 2018, D74 (2), 106.
-
[19]
Farrugia, J. J. Appl. Crystallogr. 1997, 30 (5), 565.Farrugia, J. J. Appl. Crystallogr. 1997, 30 (5), 565.
-
[20]
Burla, M. C.; Caliandro, R.; Carrozzini, B.; Cascarano, G. L.; Cuocci, C.; Giacovazzo, C.; Mallamo, M.; Mazzone A.; Polidori G. J. Appl. Crystallogr. 2015, 48 (1), 306.Burla, M. C.; Caliandro, R.; Carrozzini, B.; Cascarano, G. L.; Cuocci, C.; Giacovazzo, C.; Mallamo, M.; Mazzone A.; Polidori G. J. Appl. Crystallogr. 2015, 48 (1), 306.
-
[21]
Groom, C. R.; Bruno, I. J.; Lightfoot, M. P.; Ward, S. C. Acta Crystallogr. Sect. B 2016, B72 (2), 171.Groom, C. R.; Bruno, I. J.; Lightfoot, M. P.; Ward, S. C. Acta Crystallogr. Sect. B 2016, B72 (2), 171.
-
[22]
Macrae, C. F.; Edgington, P. R.; Mccabe, P.; Pidcock, E.; Streek, J. V. D. J. Appl. Crystallogr. 2006, 39 (3), 453.Macrae, C. F.; Edgington, P. R.; Mccabe, P.; Pidcock, E.; Streek, J. V. D. J. Appl. Crystallogr. 2006, 39 (3), 453.
-
[23]
Kratzert, D. FinalCif (V106). [2022-06-09]. https://dkratzert.de/finalcif.htmlKratzert, D. FinalCif (V106). [2022-06-09]. https://dkratzert.de/finalcif.html
-
[1]
计量
- PDF下载量: 0
- 文章访问数: 14
- HTML全文浏览量: 2