This window, which has controls like a dialog, is present whenever a data set is in memory. It lists the input atoms and allows easy modification of them and access to the main operations in CRYSCON.
The Symmetry button allows specification or modification of the current symmetry for the original or old atoms - it calls up the Symmetry dialog, if an option has not been selected, and either the Space Group Symmetry or Custom Symmetry dialogs if the option has been selected.
The Transform button brings up the Transformation Parameters dialog, which allows specification of the parameters for the new crystal. The unit-cell and atomic coordinates of the new crystal are displayed in an output text window which is called from the Transformation Parameters dialog. If you want to carry out certain operations on the old crystal only, such as Export (File menu), Powder Diffraction or Precession Patterns (Diffraction Menu menu), it is not necessary to Transform.
The Expand Layers button brings up the Expand Layers dialog - this will expand a crystal structure on certain planes, increasing the length of the selected axis, but leaving the actual short-range dimensions of most of the structure (bonds, etc. within layers) unchanged.
The New to Old button will replace the current Old or input atoms, cell and symmetry with the the New or transformed atoms, cell and symmetry. You will have the option of saving the current file and assigning a new name to the transformed data.
The large list window gives the current Old or original input atoms, which can be modified or deleted with the buttons below the list. Atoms can also be modified by double-clicking on the selection, which brings up the Input Atom (Site) dialog.
CRYSCON lists only distinct atomic positions, or sites, in this dialog. These sites may have multiple occupants, which are listed in the Input Atom (Site) dialog. The site occupancy (SOF) for each input atom shown in this dialog is the sum of the individual occupancies, which can be accessed through the Input Atom (Site) and Atom Sharing a Site dialogs.
B(equivalent) is equal to Biso or derived from Uiso if the site is isotropic, or calculated according to the formula below for anisotropic sites.
Beq = 2pi^2 (1/3) Sum(i) Sum(j) U(ij) a*(i) a*(j) A(i) A(j)
where a*'s are the reciprocal axis lengths and A's are the direct axis lengths.
The Bond Lengths/Angles button brings up a dialog allowing calculation of bond lengths and angles for all atoms or a selected atom - you can choose either the old or new crystal.