To enhance the resolution of X-ray single crystal diffractometers, the following aspects can be addressed:

I. Optimizing Instrument Configuration

Upgrade the detector: Selecting a detector with high sensitivity and resolution, such as a 4K CCD chip, can improve the quality of diffraction image acquisition, thereby contributing to higher resolution.

Adjust pixel size: Minimizing the detector’s pixel size while ensuring sufficient signal strength can enhance the ability to resolve details in diffraction patterns.

II. Improving Experimental Conditions

Optimize crystal quality: Ensure that the crystals used for diffraction tests are regular, free of significant cracks, and of appropriate size. High-quality crystals can produce clearer and sharper diffraction patterns, aiding in improved resolution.

Choose the appropriate target material: Select the suitable X-ray target material based on the properties of the crystal. For example, crystals containing metal atoms may be more suitable for testing with a molybdenum target, while pure organic compounds may be better suited for a copper target. Choosing the appropriate target material can optimize X-ray wavelength and intensity, thereby improving resolution.

Control the experimental environment: Maintain a constant indoor temperature within a suitable range (e.g., around 20°C) and humidity below 45% to minimize the impact of environmental factors on instrument and sample stability.

III. Optimizing Data Collection Strategies

Adjust scanning angles and step size: Based on the crystal’s symmetry and diffraction capability, adjust the scanning angles and step size during data collection. A reasonable scanning strategy ensures the completeness and accuracy of data collection, contributing to higher resolution.

Multiple acquisitions and averaging: Conduct multiple diffraction data acquisitions on the same crystal and average the results to reduce noise and errors, improving data reliability and resolution.

IV. Data Processing and Analysis

Use appropriate algorithms and software: Selecting suitable algorithms and software for analyzing and processing diffraction patterns during data processing can further reduce noise and errors, enhancing resolution.

Refine analysis and structure refinement: Conduct detailed analysis and structure refinement of diffraction data to obtain more accurate crystal structure models, indirectly improving resolution.

V. Maintenance and Calibration

Regular instrument maintenance: Periodically maintain and service the X-ray single crystal diffractometer to ensure it operates under optimal conditions.

Calibrate the instrument: Calibrate the instrument before use to ensure all parameters are accurate, guaranteeing data reliability and resolution.

Improving the resolution of X-ray single crystal diffractometers requires comprehensive consideration and optimization across multiple aspects, including instrument configuration, experimental conditions, data collection strategies, data processing and analysis, as well as instrument maintenance and calibration.