e File > Export submenu items allow you to generate text les in various dierent formats:
Diffraction Data is le contains a detailed listing of all reexions in the powder pattern(s), with their intensities, hkl values, d-spacings and
multiplicities.
Tip: You can quickly view and sort these diffraction data on screen, by choosing:Edit > Diffraction Data.
Part of a Diraction Data le for spinel.
ref no. (N) h k l d(hkl) 2-Theta Intensity I/Imax m(hkl)
[ 1] 3 1 1 1 4.66499 19.0076 1.14849e-02 32.0 8 [ 2] 8 0 2 2 2.85671 31.2843 1.15645e-02 32.2 12 [ 3] 11 1 1 3 2.43621 36.8626 3.58979e-02 100.0 24 [ 4] 12 2 2 2 2.33250 38.5650 4.44064e-04 1.2 8 [ 5] 16 0 0 4 2.02000 44.8299 2.11695e-02 59.0 6 [ 6] 19 1 3 3 1.85368 49.1048 2.96662e-05 0.1 24 [ 7] 24 2 2 4 1.64932 55.6807 3.44335e-03 9.6 24 [ 8] 27 1 1 5 1.55500 59.3842 1.75771e-02 49.0 32 [ 9] 32 0 4 4 1.42836 65.2661 2.82416e-02 78.7 12 [ 10] 35 1 3 5 1.36577 68.6613 1.29683e-03 3.6 48 [ 11] 36 2 4 4 1.34667 69.7751 5.47933e-05 0.2 24 [ 12] 40 0 2 6 1.27756 74.1568 1.12600e-03 3.1 24
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Structure Factors is le contains a complete list of reexions in three-dimensional space (this is a wider range than is displayed on the screen, as the reexions have not been combined into a one-dimensional powder pattern). e intensities and the real- and imaginary parts of the structure factor are included. Data are sorted in order of decreasing d-spacing.
Profile is le is a tab-delimited listing of xy data points, corresponding to the x -range currently displayed. You can specify the step between
adjacent x -axis values, allowing high-resolution output.
Part of a Prole output le for spinel.
If multiple diraction patterns are displayed in the same window, then the exported le contains multiple columns, corresponding to the y -data for all selected diraction patterns. So, for example, if three patterns, A, B and C were selected, then each row of the exported prole would contain four values: x y A y By C.
is simple le format can easily be imported into many graph plotting programs or spreadsheets, making it a great way of exporting high-resolution diraction proles.
Printing
e full-feature version of CrystalDiract will print the contents of the current window at the highest-possible resolution, as determined by your printer’s resolution and the available memory. If you nd that line widths and/or marker sizes are too small, choose larger sizes from thePattern >
Line Width andMarker Size submenus.
Saving a PDF File (Mac)
CrystalDiract for Mac takes advantage of a built-in system feature: the ability to “print” to a PDF le. When you choose the Printcommand, the resulting Print sheet has aPDF button which, when gives the option of exporting a PDF graphics
le containing your diraction pattern, scaled to t the current page size.
Part of a
Chapter 5: Printing & Saving
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Chapter 6: Toolbar Reference
Each CrystalDiract window has a horizontal toolbar at the top, which allows you to choose specic tools for manipulating or measuring a diraction pattern, and adjust the scaling settings. is chapter summarizes the various toolbar buttons or icons.
Showing the Toolbar
You can show or hide a window’s Toolbar by clicking the lozenge-shaped button on the top right-hand side of the title bar. You can also save your toolbar preference, with the Preferences
dialog.
Tools
ere are four tool buttons, located on the
left-hand side of the toolbar. Only one tool can be selected at any time, and the mouse cursor changes according to the currently-active tool.
You can select a tool either by clicking its tool button, or if the Graphics pane is focussed (e.g., you recently clicked in it with the mouse), you can
choose a tool by by pressing the appropriate letter on your keyboard (shown in parentheses, below).
Arrow
Arrow (a) e Arrow tool lets you measure data in the diraction window, using a vertical cursor.
Click once in the Graphics pane to display the cursor or to move the cursor to a new location; you
can then drag the cursor with the mouse.
As you move the cursor over a diraction pattern, information about that pattern is displayed in the Info bar.
e Arrow tool also lets you click-and-drag a diraction prole (graph), thereby changing its x-and y-axis osets.
Hand (h) is tool lets you scroll the diraction pattern: you can click-and-drag the graphics pane, moving the diraction display to the left- or the right. is is a more precise way of repositioning the prole than using the horizontal scroll bar.
Zoom (z) is “magnify” tool allows you to zoom in on a clicked point in the diraction pattern. To zoom out, hold down the option or shift keys on your keyboard as you click with this tool.
Distance (d) e distance (“measurement”) tool has two functions: a measurement tool, and a zoom tool. To measure the distance between two points on a diraction pattern, click in the Graphics window where you want to begin measuring, then
click where you want to stop. e region between the two points is shown highlighted, and the horizontal distance is printed in the Info bar. A
“Zoom” button also appears: clicking this expands the scale so that the highlighted region lls the window.
Show/Hide Parameters List (p) Show/Hide Patterns List (s)
Tool Buttons Axis-Scaling Tools Relative
Scale
Shift Con-trols
Mix/Unmix Film/Graph mode
Te CrystalDiract oolbar (Mac version)
Chapter 6: Toolbar Reference
32 Chapter 6: Toolbar Reference
Axis Scaling Tools
x-scale y-scale
auto-scale y
auto-scale x & y
CrystalDiract’s axis scaling tools
CrystalDiract provides tools for expanding or contracting the x and y axes, and for auto-scaling the display to t within the current plot range.
e auto-scaling takes two forms: you can
auto-scale the y-axis, so that the existing plot range
ts snuggly within the vertical bounds. You can also auto-scale both x and y axes, so that all diraction patterns t entirely within the Graphics pane.
Relative Scale
You can adjust the y -scale for observed datasets, relative to the graph’s y -axis and any calculated data. is can be useful when trying to match calculated and observed diraction patterns.
Note: when observed data are appended to a graph of calculated data (or vice versa) the relative scale for the observed data is adjusted to give the best match with the y -axis range for the calculated data.
e y -scale values can also be adjusted using the Parameters list: select the (observed) datasets you wish to edit, then adjust theScale Factor setting, which is part of theInstrument parameter group.
Shift Controls
It is possible to shift selected diraction patterns horizontally, left or right, or vertically up or down.
ese adjustments allow correction for zero errors in the diraction experiment, and for constant background levels.
To reset any shifts to zero, click the round icon at the centre of the group of arrows.
Te oolbar’s shift controls
Other Controls
Show/Hide Parameters (p) Clicking this icon will show or hide the Parameters list, inside the
current window. Showing the Parameters list causes the Graphics pane to shrink, so if you have a small screen you may wish to keep the list hidden until you need to use it.
Show/Hide Patterns (s) is icon (which may be hidden if the window size is small) lets you quickly show or hide the Patterns List.
is is located in either a drawer (Mac) or pane (Windows). e Patterns List lets you browse multiple diraction patterns, edit plot colours, and change the selection status of individual patterns.
Film/Graph Mode You can quickly toggle between “lm” and “graph”mode, by clicking this button. e icon changes, depending on which mode is currently active.
Te “Film” and “Graph” toolbar icons
Mix/Unmix is is perhaps one of the most useful tools, allowing you to instantly toggle between display of individual diraction patterns, and a simulated multi-phase mixture. e toolbar icon changes, depending on whether or not a mixture is currently plotted:
Te toolbar Mix (left) and Unmix (right) buttons
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