SHELX C/D/E: Difference between revisions

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20 bytes removed ,  18 March 2014
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→‎SHELXC: remove duplicate SPAG
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m (→‎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) SPAG (space group) and FIND (number of heavy atoms) are
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 ==
1,330

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