SCS offers a crystallographic service from mounting a crystalline sample, collecting suitable data all the way to a publish-ready structure. As a user you decide how much assistance you want from SCS.

As a user, you can mount your own samples or send the bulk material to SCS for mounting. SCS will collect data on the sample. Upon successful data collection our users can choose between refining their own structures or ask SCS to solve and refine to produce publishable structures.

Flow chart for SCS illustrating the workflow of SCS

SCS provide the following types of routine service:

Pre-mounted crystals: The user selects and mount crystals ahead of sending the samples to be measured at MAX IV.

Checking of bulk samples: SCS finds, selects and mount five crystals per sample.

Data Collection: SCS will test around five crystals of the sample, if diffraction is good, data will be collected. If five crystals have been checked and no useful diffraction data has been seen or wrong cell then SCS will stop and inform the user. Note that data quality will be judged on automated processes for integration and visualisation of raw frames. Once good data has been collected SCS staff will stop collecting further data.  Raw frames can be made available upon request.

Preliminary Structure Analysis: SCS will provide files [hkl- and ins-files] for the user to solve and refine their own structures. SCS will process and provide data suitable for crystal structure solution and refinement for which the service user is then responsible. Note that SCS and MAX IV need to be acknowledged for the data collection in any publications. This option is typically for those who have experience dealing with crystallographic software.

Full Structure Analysis: SCS will collect and process X-ray data and perform a full crystal structure analysis including crystal structure solution and refinement. The user will receive a cif-file, checkcif report and a report. This is typically for users who do not have experience with crystallographic software or for particularly challenging structures.

Publish ready cif-file and report: SCS will, if desired, also prepare final results ready for publication (figures, tables, etc.). SCS can also deposit your structure with the CCDC and send you the deposit number to include in your manuscript. Following a full structure analysis and once the user is ready to publish their structure(s) please contact SCS to update the cif-file with information about journal, authors and abstract.  

These services are available for routine experimental set up. More advanced experimental techniques such as variable temperature are available but will need to be discussed. Please contact us at SCS@maxiv.lu.se if you would like to discuss our services further.

Files provided:

Data Collection Only

_info.cif – experimental summary in CIF format (initial unit cell, data collection details, data processing details)
.ins – SHELX input file
.hkl – structure factors (merged)

Raw image data, suitable for processing in Apex or CrysAlis Pro, are available upon request. Please note these datasets can be rather large.

Full Structure Analysis

Crystallographic report (Microsoft Word document .doc) – contains crystallographic summary table, atom coordinates, atomic displacement parameters, bond lengths, angles, torsion angles as well as a hydrogen bond table (if applicable) and a labelled figure of the structure.

Crystallographic Information File (.cif) – ready for publication. If the above file formats are not suitable, please contact us to discuss your requirements and we will do our best to accommodate these.

In addition to structure determinations and data collections, our facilities and our expertise allow us to:  

  • handle extremely small crystals with poor diffraction
  • variable temperature experiments between 90 K to 500 K
  • carry out rapid data collections (particularly useful when the sample deteriorates quickly in the X-ray beam even at low temperatures or for analytical purposes)
  • If users wish us to go further, it can be discussed with the responsible crystallographer.
  • Updating cif-file with publication information in collaboration with user

Please contact us for discussions on any further support you might need. We are here to help you.