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SHELX C/D/E: Difference between revisions
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→SHELXC: remove duplicate SPAG
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data should be in SHELX .hkl or SCALEPACK .sca format; many other programs, | data should be in SHELX .hkl or SCALEPACK .sca format; many other programs, | ||
including SCALA and XPREP, can output .sca format too. The keywords CELL, | including SCALA and XPREP, can output .sca format too. The keywords CELL, | ||
SPAG (space group) and FIND (number of heavy atoms) are | |||
always required, SFAC, MIND, NTRY, SHEL, ESEL and DSUL may be given and are | always required, SFAC, MIND, NTRY, SHEL, ESEL and DSUL may be given and are | ||
written to the file xx_fa.ins for SHELXD. MAXM can be used to reserve | written to the file xx_fa.ins for SHELXD. MAXM can be used to reserve | ||
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inconsistent indexing when more than one dataset is involved. In addition, | inconsistent indexing when more than one dataset is involved. In addition, | ||
the mean value of |E^2-1| is calculated for each dataset to detect twinning. | the mean value of |E^2-1| is calculated for each dataset to detect twinning. | ||
== SHELXD == | == SHELXD == | ||