CrystalMaker Guide: SHELX Data Files

A data format used by the SHELX-76 and SHELXL-93 crystal structure refinement programs (George Sheldrick, 1993).

CrystalMaker imports SHELX data files as crystals. No bonds are generated. An example SHELX data file (omitting refinement control cards) is listed below:-

TITL CELL 0.0000 13.7110 12.7320 18.5710 90.000 90.000 90.000 LATT 7 SYMM -X,+Y,-Z+0.500 AL1 0 0.11000 0.04100 0.16600 1.00000 0.00000 AL2 0 0.11800 0.77300 0.93800 1.00000 0.00000 AL3 0 0.77000 0.90300 0.04900 1.00000 0.00000 P4 0 0.22700 0.90500 0.05400 1.00000 0.00000 P5 0 0.89100 0.76900 0.93800 1.00000 0.00000 P6 0 0.88300 0.03000 0.16400 1.00000 0.00000 O7 0 0.82200 0.94700 0.12900 1.00000 0.00000 O8 0 0.85800 0.83300 0.00200 1.00000 0.00000 O9 0 0.00300 0.74100 0.94600 1.00000 0.00000 O10 0 0.15300 0.83200 0.02000 1.00000 0.00000 O11 0 0.18200 0.95400 0.12000 1.00000 0.00000 O12 0 0.99000 0.00200 0.15600 1.00000 0.00000 O13 0 0.86400 0.13700 0.13300 1.00000 0.00000 O14 0 0.66800 0.83000 0.07000 1.00000 0.00000 O15 0 0.14100 0.03400 0.25700 1.00000 0.00000 O16 0 0.18400 0.65900 0.92500 1.00000 0.00000 O17 0 0.87200 0.83800 0.87300 1.00000 0.00000 O18 0 0.73800 0.01200 -0.00200 1.00000 0.00000 END

SHELX datafiles use symmetry operators ("SYMM" cards), but are not required to contain the identity operator (+x, +y, +z). CrystalMaker will add this operator to the symmetry list if it is not included.

Please note that CrystalMaker does not interpret the "LATT"control card-you must supply symmetry operators.

Warning: SHELX control cards (e.g., "SYMM", "CELL") must be in upper-case for them to be recognized by CrystalMaker.

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