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We have discovered that if shelxe is run with the -b flag, which makes a *.hat (or *_i.hat) file containing the updated heavy atoms, this file can be read by Coot and provides a convenient way of getting the cell and symmetry (and of course the updated heavy atom sites) from shelxe to Coot; Coot appears to be able to work out the name of the space group (which shelxe doesn't know) from the symmetry operators. The *.phs (or *_i.phs) file can then be read in to calculate and display the map. This is a very convenient way of going from shelxc/d/e to a map, and even works in cases where shelxe has inverted the space group as well as the heavy atoms.
However for complicated space groups such as I4132 this fails because Coot is not able to work out the name of the space group from the symmetry operators (bug or feature?). This is a pity, because actually the name of the space group is unimportant, Coot could have derived all symmetry-dependent information directly from the symmetry operators anyway (like shelx does)!
George -- Prof. George M. Sheldrick FRS Dept. Structural Chemistry, University of Goettingen, Tammannstr. 4, D37077 Goettingen, Germany Tel. +49-551-39-3021 or -3068 Fax. +49-551-39-2582
