51 218-224 2009 Yadokari-XG 2009 G-COE Chizuko KABUTO, Shigehisa AKINE, Takashi NEMOTO and Eunsang KWON: Release of Software Yadokari-XG 2009 for Crystal Structure Analyses Yadokari-XG 2009, Yadokari-SG, SV, Cavity Yadokari-XG, Yadokari-SG, Yadokari-XG 2009, SV, Cavity Windows PC XP, Vista C++, VB Script e-mail: ckabuto@m.tains.tohoku.ac.jp,.,.,.,,,.,.,.,,,,..,, G- COE 2008.4-2013.3,., Yadokari-XG SV-Cavity.,., WinGX,. 2009.,,, Yadokari-XG 2009, SV, Cavity, Yadokari-SG,, Yadokari-XG,,. 1, Yadokari- XG 2009. Yadokari-XG 2009, Yadokari-XG Yadokari- SG., Yadokari-XG 2009 SV, Cavity.,., Yadokari-XG 2009 218 51 3 2009
Yadokari-XG 1). Yadokari-XG SHELXL 97,,, Windows 1. Model display window of Yadokari-XG showing two disordered components. SHELXL.,., occ 1.0 FVAR AFIX. GUI 1., SHELX,, ORTEP. Yadokari 1). XG X X, G Gaussian, Gaussian. Yadokari-XG, 2000 1, 3 2000 3,,.,, 2),,. 2001 9 web 1),,. Yadokari-SG, Yadokari-XG.,., 2. Output window of the space group determination in Yadokari-SG. hkl, ON,,,,,,.,.,. 51 3 2009 219
,,.,.,.,, 1,. Yadokari-SG Yadokari-XG 2009, Yadokari-XG 2009.,. Yadokari-SG, ins, F 2 hkl.,,,,,,,.,.,,.,,,,.,,. OFF,.,.,,,.,.,. Yadokari-SG,,.,, 2. SV Shelx output file Viewer 3), Yadokari, SHELX,, 3.,,, SHELX. SV 1992 SHELX Postscript,,,, Windows, MacOS X, UNIX OS. Yadokari, ORTEP-III, ORTEP, 3 SV. Screenshot of SV on Windows 4 Cavity. Variations of Cavity operating system. Yadokari drawings from the same structural data.,, Windows OS, Povray.,. 220 51 3 2009
., SV,, GUI,, Yadokari-XG 2009. Cavity,.. 4) Fortran, C,, 4. PLATON,,,,. SV, SHELX. Yadokari-XG 2009 SV Cavity. 5. Screenshot of initial setup screen. SHELX Yadokari Yadokari, SHELX97, ORTEP-III, PLATON SIR2004, SIR97, Dirdif2008, Pwt, Ortep-3 for windows, Povray3.6, encifer, Open Babel, SV/ Cavity, WinGX.,, Yadokari. D,, SHELX, SIR., Version. 51 3 2009 221
6. Screenshot of atom ordering and/or renaming editor. SHELXL,..,.,. 1,,, 1.,, CheckCIF., Yadokari-XG SHELX., Yadokari-XG GUI SHELX FVAR.,,., 3. Yadokari-XG Yadokari-XG 2009, Yadokari-SG SV-Cavity., Yadokari-XG 2009,,,.,, 7. Menu on the structure refinement. SHELX, 8, CIF 9..,.. 1 2 5 3 42.2, 2 5 6 6 7 7 8 8 CIF 9 222 51 3 2009
8 PLATON ADDSYM, NEWSYM. Screenshot of space-group checking..,,., P-1 P21/c. 9 CIF. Screenshot of CIF-file editing. SHELXL CIF Merge. *.cif *.pcf CIF.,.. Yadokari-XG 2009.,. 1 http://www.xray.chem.tohoku.ac.jp/, 51 3 2009,.,... 223
2, ID.,. ID/,,. 3,. Yadokari-XG 2009 2009 7 1. 1,, Yadokari 10, SV 17, Cavity 30., Yadokari-XG 2009., 1.,.. G-COE,, G-COE,, G-COE,.,, 4, Yadokari-XG..,. 1 http://www.hat.hi-ho.ne.jp/k-wakita/yadokari/ 2 K. Wakita, N. Tokitoh and R. Okazaki: Bull. Chem. Soc. Jpn. 73, 2157 (2000). 3 43, 275 (2001); http://eels.kuicr.kyoto-u.ac.jp/%7etnemoto/sv/ 4 Y. Ohashi, K. Yanagi, T. Kurihara, Y. Sasada and Y. Ohgo: J. Am. Chem. Soc. 103, 5805 (1981). Chizuko KABUTO G-COE G-COE, Department of Biomolecular Engineering, Graduate School of Engineering, Tohoku University 980-8579 6-6-07 6-6-07 Aramaki, Aoba-ku, Sendai 980-8579, Japan e-mail: ckabuto@m.tains.tohoku.ac.jp, Shigehisa AKINE Graduate School of Pure and Applied Sciences, University of Tsukuba 305-8571 1-1-1 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8571, Japan e-mail: akine@chem.tsukuba.ac.jp 2000, Takashi NEMOTO Institute for Chemical Research, Kyoto University 611-0011 Gokasho, Uji, Kyoto 611-0011, Japan e-mail: tnemoto@eels.kuicr.kyoto-u.ac.jp Eunsang KWON Research and Analytical Center for Giant Molecules, Graduate School of Science, Tohoku University 980-8578 6-3 6-3 Aramakiazaaoba, Aoba-ku, Sendai 980-8578, Japan e-mail: ekwon@m.tains.tohoku.ac.jp,, 224 51 3 2009