FDAT file.
1.4.10.23 - SAVE INSTRUCTIONS Toggle
Toggle for activating the saving of the next instructions that are issued for the first structure
up to the END instruction to be reused on all subsequent entries in a multi-entry CIF.
PLATON can be run on multiple entry CIF and FDAT files originating from a CSD Search.
An END instruction loads the next entry from the FDAT file. An instruction sequence is
terminated by clicking on END (or by typing END). E.g. in order to examine a set of
entries:
Click 'SAVE-InstrS'
Click 'ORTEP/ADP'
Click 'END'
Click 'END'
(etc)
1.4.10.24 - ENTRY Listing for
Multiple entry file (e.g. FDAT, CIF)
Clicking on
the Menu Option ENTRY LIST or
with the keyboard instruction ENTRY a listing of
all entries in a CIF or FDAT file will be presented. Specific datum entries can
be selected either by
clicking on that item or as keyboard instructions with their sequence number or by name.
Examples:
ENTRY 3
ENTRY SUKCUC
1.4.10.25 - RESET & END BUTTON
Clicking on
RESET will initialize for the current dataset (or entry). This feature is useful in
cases where previous calculations disallow the subsequent invocation of other calculations
that are currently displayed in 'blue' on the PLATON main menu. Clicking on
END skips to
the next entry or terminates the calculations for the last entry on the input file.
1.4.11 – PLATON SUB-MENU #1
1.4.11.2 - MaxRingSize
By default, rings up to a size of 24 members are identified automatically in a structure and
analyzed. This number can be limited to 6 by clicking on this button.
Note: The maximum
default ring size is reduced automatically to 6 in case of more than 250 atoms or in case of
disorder to avoid massive output. Alternatively, the ring size can be limited to the desired
value on the
CALC INTRA command: Example:
CALC INTRA MAXRING 10
1.4.11.3 - MaxNumRing Toggle
By default, the maximum number of rings per residue searched for is 25. The toggle raises
this number to 1025.
1.4.11.4 - D-H .. H-A Bond Toggle
This toggle allows for the search for H-Bonds includes 'di-hydrogen bonds' (i.e. N-H .. H-B)
together with classical H-Bonds.
1.4.11.5 -AUTO RENUM
Atoms are relabeled automatically according a topological scheme based on the 'tnr'
numbers shown in the PLATON/CALC listing.
1.4.11.6 - INCLUDE DISORDER CONTACTS Toggle
Toggle to include/exclude disorder contacts.
1.4.11.7 - TMA-HINCL Toggle
Toggle for the inclusion of anisotropic H-atoms in TMA analysis.
1.4.11.8 - AltLablPack
Alternative (Internal) label packing scheme to handle labels of the type H159'. This is a
rarely needed feature.
1.4.11.9 - SHELXL ATWT
By default (shown RED) the Molecular Weight data for atoms compatible with those in
SHELXL97 are used. The main difference is the number of decimals for the atomic weight
of Hydrogen that is limited in SHELXL as compared to the official value.
1.4.11.10 - (UAE)WLSPL
The default weighting of atoms determining the least-squares planes is UNIT. Alternatives
are weighting based on Atomic weight or s.u.
1.4.11.11 - ExclDisOper Toggle
(Off/On) Toggle for the exclusion of disorder operations. E.g. Toluene disordered over
symmetry element.
1.4.11.12 - DirCos Toggle
Toggle for the inclusion of direction cosines on the .hkp output file after correction for
absorption. This feature may be useful for further inspection/correction of non-absorption
systematic errors in the data with (semi)empirical correction techniques.
1.4.11.13 - CheckDirCos Toggle
Toggle to switch on/off direction cosine checking. The keyboard instruction record option
NOCHECK has the same effect. Example:
CALC ABST NOCHECK
