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Solve a small-molecule structure: Difference between revisions
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→use XPREP to find possible spacegroups
Lazarenko VA (talk | contribs) |
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</pre> | </pre> | ||
After that, say "c" for "define unit-cell CONTENTS", and input a reasonable number of carbon atoms (I used C20). Get out of this menu with "E". Then, choose "f" for "set up shelxtl FILES". Then, answer the question "XM/SHELXD (M) or XS/SHELXS (S) format [S]:" with "m" since we're going to use shelxd for solving the structure. Answer the question about the name (I used the spacegroup number as I knew I would have to test several possibilities). Finally, "q"uit the program. This writes 56.ins : | After that, say "c" for "define unit-cell CONTENTS", and input a reasonable number of carbon atoms (I used C20). After that you will probably need to change the wavelength, because by default xprep use Mo K_alpha, you can do it by saying "R". Get out of this menu with "E". Then, choose "f" for "set up shelxtl FILES". Then, answer the question "XM/SHELXD (M) or XS/SHELXS (S) format [S]:" with "m" since we're going to use shelxd for solving the structure. Answer the question about the name (I used the spacegroup number as I knew I would have to test several possibilities). Finally, "q"uit the program. This writes 56.ins : | ||
TITL 56 in Pccn | TITL 56 in Pccn | ||
CELL 0.71073 14.4330 28.7040 8.4880 90.000 90.000 90.000 | CELL 0.71073 14.4330 28.7040 8.4880 90.000 90.000 90.000 | ||