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--- anisotropic_temperature_factors [2024/01/31 11:44] – johnsoevans
+++ anisotropic_temperature_factors [2025/09/19 15:18] (current) – external edit 127.0.0.1
@@ Line 12: / Line 12: @@
 }</code>
-Be careful in e.g. multihistogram refinements.  Here you can't just use the @ symbol for uij parameter names or they'll be different for each histogram.  It's always sensible to double check that symmetry restrictions on sites are correct.  Try table 8.3.1.1 in International Tables or the table on P104 in Terry Willis' text "Thermal vibrations in crystallography".
+Be careful in e.g. multihistogram refinements.  Here you can't just use the @ symbol for uij parameter names or they'll be different for each histogram.  It's always sensible to double check that symmetry restrictions on sites are correct.  Try table 8.3.1.1 in International Tables or the table on P104 in Terry Willis' text "Thermal vibrations in crystallography" {{ :willis_adps.pdf |linked here}}.
-There are a few cases where topas may crash when generating adps.  Have a look at the additional notes on [[adps_with_symmetry_constraints|ADPs with Symmetry Constraints]].
-The Willis table is {{ :willis_adps.pdf | here}}.  Beware space group 227 which should have one more "18" in its entry.
+See also Matthew Rowles' macro on adps and the note about the error in the Willis table for space group 227.