Solve a small-molecule structure: Difference between revisions

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  UNIT_CELL_CONSTANTS=    14.433    28.704    8.488  90.000  90.000  90.000
  UNIT_CELL_CONSTANTS=    14.433    28.704    8.488  90.000  90.000  90.000
  INPUT_FILE=XDS_ASCII.HKL
  INPUT_FILE=XDS_ASCII.HKL
  OUTPUT_FILE=56.hkl
  OUTPUT_FILE=56.hkl SHELX


Please note that the file 56.ins has to be set up manually in this case (just take the 56.ins from above, and adjust the symops and cell parameters). The numbers after "FIND" and "PLOP" should probably be adjusted in proportion to the expected number of atoms in the asymmetric unit.
Please note that the file 56.ins has to be set up manually in this case (just take the 56.ins from above, and adjust the symops and cell parameters). The numbers after "FIND" and "PLOP" should probably be adjusted in proportion to the expected number of atoms in the asymmetric unit.
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