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【答案】应助回帖
感谢参与，应助指数 +1
程序在命令行上运行
enter CMD
then
C:\New\Research\XRD_software\Shelx>shelxt.exe
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ SHELXT - CRYSTAL STRUCTURE SOLUTION - VERSION 2018/2 +
+ Copyright(c) George M. Sheldrick 2010-2018 All Rights Reserved +
+ Started at 09:51:38 on 14 Nov 2024 +
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
SHELXT should be started by:
shelxt name
to read name.ins and name.hkl, followed by any of the following switches
on the same line (default settings in square brackets). The cell, types of
element present and Laue group (but not space group or numbers of atoms)
are taken from the .ins file. Only CELL, LATT, SYMM, SFAC and HKLF are read
from this file. If -l is not set, the SYMM instructions set the Laue group.
General:
-l Laue group N (SADABS code). N=15 all hexagonal and trigonal
N=16 monoclinic with a unique, N=17 monoclinic with c unique
-tN use N threads, otherwise use 5 or max available, if less.
-d highest resolution to be employed [-d0.8]
-e fill out missing data to specified resolution [-eX]
where X is max(0.8,d-0.1) and d is the observed resolution
Phasing:
-q structure factors Go=E^q*Fo^(1-q) [-q0.5]
-iN NGo-(N-1)Gc map in dual space recycling [-i3]
-o switch OFF Patterson superpostion (not recommended)
-kN apply random omit every kth cycle [-k3]
-fX randomly omit fraction X of atoms [-f0.3]
-z sigma threshold for P1 peak-search [-z2.5]
-uX tangent expansion for E>X after random omit [off]
-v atomic volume threshold for P1 peak-search [-v13]
-m initial number of P1 dual space iterations [-m100]
-b spread factor for atom masks [-b3]
-jX CFOM = 0.01*CC - X*R(weak) [-j1]
-y CFOM = CHEM*CC (alternative to default -j1) [off]
-xX accept if CFOM > X+0.01*max(20-m,0) where m is try number [-x0.65]
CHEM is a 'chemical' figure of merit that should be between 1.0 (most
reasonable) and 0.0 (awful). Currently the only option (-y or -y1) is
the fraction of bond angles between 95 and 135 degrees ignoring the
20% highest and 10% lowest peaks. This is only useful for organic
compounds and ligands, not for inorganics, but can be invaluable when
CC and R(weak) fail to distinguish between correct and incorrect P1
solutions.
Space group determination:
-s"Name" space group (replace "/" by "_" e.g. -s"P2(1)_c" [off]
-c space group restricted to the Sohncke space groups [off]
-n space group restricted to non-centrosymmetric [off]
-w worst alpha gap for a possible solution [-w0.15]
-p maximum number of atoms in full matrix, rest are blocked [-p20]
-g smallest gap in R1 to best cent. for non-cent. SG [-g0.02]
-h halt if R1 is less that this [-h0.08]
-r radius around peak for density integration [-r0.7]
-aX search ALL space groups in given Laue group with alpha < X [off]
-a overrides -g, -h and -w, but not -c or -n; -a without a number is
equivalent to -a0.3.
If the default settings fail, try -e0.7, -y or -a if the CC is good but the
solution is a mess, -q1 or -m1000 if all the CC values are less than
0.85. Also worth trying is truncating noisy outer data with -d.
Please cite: G.M. Sheldrick (2015) "SHELXT - Integrated space-group
and crystal-structure determination", Acta Cryst., A71, 3-8 (Open
Access) if SHELXT proves useful. |
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