XtaLAB mini II

Benchtop small molecule structure determination

The Rigaku XtaLAB mini II benchtop X-ray crystallography system is a compact single crystal X-ray diffractometer designed to produce publication-quality 3D structures. The perfect addition to any synthetic chemistry laboratory, the XtaLAB mini II will enhance research productivity by offering affordable structure analysis capability without the necessity of relying on a departmental facility. With the XtaLAB mini II, you no longer have to wait in line to determine your structures. Instead your research group can rapidly analyze new compounds as they are synthesized in the lab.

Teach diffraction through hands-on experience

In many universities, the departmental X-ray diffractometer is considered off limits to students because of fear that the instrument might be damaged by inexperienced users. The XtaLAB mini II provides the opportunity for students to learn single crystal analysis by actually using a diffractometer. This is not a black box instrument. Rather, the important step of mounting a crystal on the goniometer and physically centering the crystal in the position of the X-ray beam, ensures that students learn the importance of mounting techniques and crystal selection. The simple design of the XtaLAB mini II minimizes the danger of students damaging the system.

Reduced size does not mean reduced data quality

The Rigaku XtaLAB mini II is a research grade chemical crystallography instrument that sits on the benchtop. No data quality compromises, no extended collection times. Results delivered are unambiguous. X-ray tube lifetime is extended by running at 600 W. To compensate for running at a lower power, a SHINE optic (special curved monochromator) is utilized to produce usable X-ray flux comparable to a standard X-ray system.
Dedicated to producing publication quality structures
The chief design requirement when creating the XtaLAB mini II was that the structures produced would be publishable in the most demanding scientific journals. The HPC detector is positioned so that the maximum 2θ value is well outside of the Acta Cryst. requirements. The software provides all the tools you need to generate publication quality data that can be used to determine 3D structures from a variety of structure analysis packages.

Features

  • Affordable design with low operating costs
  • Requires minimal training and support
  • Air-cooled HPC detector
  • Automatic structure solution software
  • Provides definitive structural information
  • Ideal supplement for a NMR spectrometer
  • Perfect self-serve departmental lab instrument
  • Ideal teaching instrument
  • Publication quality results
  • No special infrastructure required (110 VAC)
  • Optional cryosystem available

XtaLAB mini II specifications

Fully featured benchtop X-ray crystallography system

  • Robust, simple design
  • Intuitive software, ideal to support non-expert users
  • Latest technology Hybrid Photon Counting detector
  • Exceptional data quality - ready-to-publish structures exceed IUCr publication standards
Install it anywhere
  • Standard AC power required - anywhere in the world
  • Very small footprint - 560 mm (W) X 395 mm (D) X 674 mm (H) and ~ 100 kg weight
  • Extremely safe design - no possibility of accidental exposure; shutter interlock linked to cabinet door
Accessible to all
  • Auto mode allows all steps from data collection to a complete structure report from only an input chemical formula
  • Automatic intelligent space group determination
  • Complete handling of twins available
  • Numerical absorption correction available
Exceptional data quality
  • SHINE optic - comparable data quality and data collection to conventional system with 1/4 of the power use (600 W)
  • New HPC detector - newly developed for XtaLAB mini II
  • Low temperature device compatible and available

CrysAlisPro — User-inspired software for superior data quality

Rigaku Oxford Diffraction systems come complete with CrysAlisPro, our user-inspired data collection and data processing software for small molecule and protein crystallography. Designed around an easy-to-use graphical user interface, CrysAlisPro can be operated under fully automatic, semi-automatic or manual control.

Automatic Crystal Screening

At the heart of CrysAlisPro are the automatic crystal screening, data collection and strategy modules. For a typical crystal, a short pre-experiment lasting less than five minutes is recorded to evaluate crystal quality. From the first frame, CrysAlisPro automatically evaluates the crystal quality and provides the user with information regarding the unit cell, intensity estimation by resolution range and suggested frame exposure times for the full data collection. Additionally, CellCheckCSD (developed with the Cambridge Crystallographic Data Center) helps prevent the collection of known structures by automatically screening the CSD for unit cell matches.

Fastest Strategy Software

CrysAlisPro's sophisticated strategy software automatically calculates the optimal conditions for fast, high quality, complete data collection. All strategies are rapidly calculated based on the specific crystal orientation and unit cell. The user has complete control to optimize the strategy for a wide variety of targets including multiplicity, time and resolution. Strategy calculations are extremely fast and efficient, allowing the user to quickly adapt the data collection conditions for a variety of experiment types, with both Mo and Cu radiation.

Automatic and Concurrent Data Reduction

Data reduction and processing initialize automatically with the start of data collection and employ intelligent routines which tune the parameters to give the best data quality. Processed data are accompanied by real time on-screen feedback of data quality and completeness. CrysAlisPro is programmed for multi-core data processing, meaning rapid results even from the largest data sets.

A Full Complement of Crystallographic Tools
In addition to automatic routines, CrysAlisPro includes a very comprehensive and highly effective range of tools and functions for dealing with non-standard and problematic data. These tools are available through the GUI or from a command line interface, and include:
  • Advanced unit cell finding
  • EwaldPro — Reciprocal lattice viewer
  • Twin data processing
  • Incommensurate data processing
  • Automated high pressure data collection and reduction
  • Face-indexing — with automated shape generation
  • Multi-temperature experiments
  • Powder data collection and processing
  • Precession image generation
  • Axial photos

Software Compatibility

Use CrysAlisPro to import and process frames from synchrotrons and other detector formats. Data is automatically output in HKLF format and quick links interface directly to Olex2, CRYSTALS, WinGX and Jana (for use of SHELX, SIR, Superflip and other programs, where installed). Data files are also easily exported for use in third party data reduction packages including MOSFLM, DENZO and XDS.

How to get CrysAlisPro

The software is freely available to users of Rigaku Oxford Diffraction systems and can be downloaded from our forum. Please register at www.rigakuxrayforum.com. Any queries related to the software may be answered on the forum.

Software Updates

We welcome user feedback and CrysAlisPro is frequently updated with new features inspired by users. In this way, our software is continually improving so that your system always provides data of the highest quality. Visit our forum for more information.


AutoChem

AutoChem is the ultimate productivity tool for chemical crystallography, offering fast, fully automatic structure solution and refinement during data collection. Developed exclusively for Rigaku Oxford Diffraction by the authors of Olex2 (Durham University and OlexSys), AutoChem builds upon the success of our original AutoChem software. Seamlessly integrated as an optional plug-in for CrysAlisPro, AutoChem offers an advanced approach for automatic structure determination, with an even higher rate of success.

AutoChem can work with or without a chemical formula, intelligently using multiple solution programs and typically requiring only partial completeness to solve routine structures. In more difficult cases, AutoChem will make attempts in multiple space groups. A number of refinement options are available; atoms are modeled anisotropically where the data supports it and hydrogen atoms are included in calculated geometric positions. The structure is then re-labeled and refined to completion before a final structure report is generated.

CrysAlisPro displays the structure and key refinement parameters, and provides a link to a full Rigaku Oxford Diffraction’s edition of Olex2 — complete with AutoChem plug-in — which can be launched at any time. Here the user can review all aspects of the refinement, step back to any stage of the process and apply changes as necessary.

The 800 Series Cryostream is the most robust, efficient and user-friendly liquid nitrogen based low temperature system available today. Specific features include a superior laminar flow system, meaning virtually zero risk of icing, extremely quiet running and a fast-start system resulting in a cool-down time to 100K of just 20 minutes.

XtaLAB mini™ applications

Fast complete structure

Sample 4-aminobenzenesulfonamide
Formula C6H8N2O2S
Formula weight 172.20
Sample size 0.40 × 0.32 × 0.28 mm
Space group P21/c
Lattice constants a = 8.9963(6) Å b = 9.013(5) Å c = 10.053(6) Å β = 111.529(8)° V = 757.9(8) ų
Z = 4
Measurement time 2 hours 7 minutes
Rmerge 2.45 %
R1 3.21 %

For many applications: inorganic and organic materials
Sample Potassium tetrachloroplatinate (II)
Formula K2PtCl4
Formula weight 610.19
Sample size 0.18 × 0.18 × 0.18 mm
Space group P4/mmm
Lattice constants a = 6.995(10) Šc = 4.131(6) ŠV = 202.1(5) ų Z = 16
Measurement time 1 hour 27 minutes
Rmerge 2.91 %
R1 1.731 %

Suitable for short and long unit cell axes
Sample Raffinose
Formula C18H32O16·5H2O
Formula weight 594.52
Sample size 0.25 × 0.13 × 0.12 mm
Space group P212121
Lattice constants a = 8.99700(6) Šb = 12.3300(9) Šc = 23.8100(17) ŠV = 2633.4(3) ų Z = 4
Measurement time 5 hours 30 minutes
Rmerge 6.74 %
R1 4.29 %