Embedded Files
Preparing single crystal X-ray diffraction files for 3D printing
Preparing single crystal X-ray diffraction files for 3D printing
This guide explains how to prepare an X-ray structure from a CIF file for 3D printing. This guide will result in models that print to a scale of 15 mm Å⁻¹ (15 × 10⁷ : 1) unless subsequently resized. The guide is written for Bambu Labs H2D with multicolour printing.
Requirements
Requirements
A Crystallographic Information File (CIF file) for the desired structure. CIF files are provided by the scXRD service in the department or can be obtained from the Cambridge Structural Database of the Cambridge Crystallographic Data Centre.
Step by step guide
Step by step guide
Mercury
Mercury
Open CIF file into Mercury
Ensure Style is set to Ball and Stick then Mange styles is set to 3D print
Edit | Autoedit structure. Change Guess bond types to All and click apply
Edit | Edit structures | Set bond type to double, then click on the individual bonds to change to Kekule from delocalised
File | Print in 3D. Set to VRML for full colour and scale to 15 mm per A. Choose folder location and click generate to produce a WRL file.
MeshLab
MeshLab
File | Import Mesh and select the WRL file that was exported from Mercury
File | Export mesh as and select Alias Wavefront Object (OBJ) and in the saving options select normal, face select colour and select all.
Bambu Studio
Bambu Studio
Ensure the printer information has been synchronised
File | Import (long option) and choose OBJ file
Press reset, then color match and select the colours to be appropriate for the molecule and click ok
Click autoorientate and check a suitable orientation has been applied
(bit of notes about a setting file, but for now this is cloud synchronised)
Under Process change the dropdown to Molecule
Toggle advanced above molecule
Check supports are Tree hybrid, etc (KG to sort)
Slice (Filament saving)
Can reposition prime tower
Check filament changes
When click print turn on timelapse, nozzle, bed levelling, +1
Single colour printing
Single colour printing
The above instructions for full colour printing can be modified to print scXRD structures in a single colour. These are much quicker to print, and are also suitable from printing using the 3D printers in YorCreate.
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