X-ray Facility at IISER Mohali

Welcome to the X-ray Facility at the Indian Institute of Science Education and Research (IISER), Mohali. It is currently located at the Central Analytical Facility (CAF) building of the Institute. It was funded by the Ministry of Human Resource Development (MHRD) . The facility is currently hosting a Single Crystal X-ray Diffractometer and a Powder X-ray Diffractometer. Additionally, an X-ray Data Processing Centre is dedicated for performing structure determination of the samples using softwares licensed from the manufacturers of the instruments. Cambridge Structural Database and ICDD PDF-4 Database are also available to carry out searches as needed.

The X-ray facility is primarily available to the faculty members of IISER Mohali. External samples from academia and industry are also accepted (see details below). Our services include single-crystal and powder diffraction studies of solid materials of Organic, Inorganic and Organometallic compounds. Please feel free to contact us about your diffraction needs.


Mission of the Facility

The purpose of the facility is to provide X-ray diffraction analysis of the samples and to use it for educating our students in the science of Chemical Crystallography. Our main focus is to determine three dimensional crystal and molecular structure of various samples from single crystal X-ray studies and to perform high resolution powder X-ray diffraction data from powder materials and thin films.

Description of the Instruments

Single Crystal X-ray Diffractometer

The Bruker AXS KAPPA APEX II system for single crystal X-ray diffraction is manufactured by Bruker Analytical X-ray Systems. The system consists of a four-axis KAPPA goniometer module with an APEX II CCD detector based on a 4K chip which is cooled with a refrigerated re-circulator maintained at 0°C, a radiation safety enclosure with interlocks and warning lights, a D8 controller, a K760 X-ray generator (maximum 2 KW sealed tube: Mo target), a video Camera, a Chiller for tube cooling. For variable temperature data collection (100-500 K), an Oxford Cryosystem 700 series (requires liquid nitrogen) with a dry air unit setup is installed. Both hardware and software are from standard packages supplied with the instrument. The entire system is automated and controlled by a computer based on windows XP operating system. A 20 KVA on-line UPS system is connected for no interruption due to power outage.


Powder X-ray Diffractometer

The Rigaku Ultima IV fully automatic high resolution X-ray diffractometer system with Theta-Theta (θ-θ) Goniometer for routine characterization of powder samples and thin films consists of:
  • X-ray Generator - Maximum Rated Output: 3 KW; Rated Tube Voltage: 20-60 KV; Rated Tube Current: 2-60 mA.
  • X-ray Tube - Standard with Electro Magnetic shutter; Cu target; long fine focus.
  • Goniometer- Scanning Mode: θs/θd coupled or independent; Goniometer Radius: 285 mm for maximum resolution for Bragg & Brentano Method; Measurable Angular Range at θs-θd coupled: -3 to +162° (2θ), θs Independent: -15 to +77°, θd Independent: -95 to +120° Illumination: Symmetric and Asymmetric illumination, Minimum Stepping Angle: 0.0001°.
  • Optical System - Slit Exchange: Automatic Variable Slit, 0.01 to 7mm (DS); SS and RS slit 0.01mm to 7mm with interchangeable solar slit and height limit slit for constant area irradiation, reduction of background in low angle region and high counting intensity at high angle region.
  • Detector & Counting Electronics - Scintillation Counter with Scintillator NaI (Tl), Photomultiplier equipped with pre-amplifier; Counting Electronics: HV/PHA-HV: with voltage control function, PHA: Base line, window with external Control function.
  • Sample Holders - standard, spinning, thin film, capillary attachments.
  • Radiation Enclosure - Open & Close Door System (with a Pb-contained Acrylic Resin Windows); Lead equivalent: 0.5 mm Pb equivalent; Fail Safe Function: with a CPU Controlled function; Warning Light: Installed independently on the top of the radiation enclosure.
The entire system is automated and controlled by a computer based on windows XP operating system. A 15 KVA on-line UPS system is connected for no interruption due to power outage.


Services

The X-ray Facility accepts samples for structural analysis from academia as well as from industry. The facility specializes in samples that suffer from small size, solvent loss or twinning.
Single Crystal Diffractometry: Powder Diffractometry:
  • Three dimensional structure solution from single crystals
  • Low and High temperature single-crystal diffraction

  • High Resolution data from powder materials and thin films
  • Qualitative and quantitative phase analysis
  • Polymorph and crystalline state identification powder pattern comparisons
  • Identification of unknown materials by the powder pattern search and match routines
  • Indexing of the powder pattern
Rates (per sample)

Academic Institutions:
  1. Rs. 8000 for full report for a maximum of 12 hours data collection at low temperature; additional charges per hour will be Rs. 500
  2. Rs. 7000 for full report for a maximum of 12 hours data collection at room temperature; additional charges per hour will be Rs. 500
  3. Rs. 5000 for data collection only
  4. Rs. 1500 for unit cell only
For local and IISER/NISER communities a 20% discount can be applied.

Industry Users:
  1. Rs. 15000 for full report for a maximum of 12 hours data collection at low temperature; additional charges per hour will be Rs. 1000
  2. Rs. 14000 for full report for a maximum of 12 hours data collection at room temperature; additional charges per hour will be Rs. 1000
  3. Rs. 10000 for data collection only
  4. Rs. 3000 for unit cell only
Rates (per sample)

Academic Institutions:
  1. Rs. 1000 for data collection of powder samples
  2. Rs. 1500 for thin film samples
  3. Rs. 2500 for SAXS
  4. Rs. 500 for data processing and indexing


For local and IISER/NISER communities a 20% discount can be applied.

Industry Users:
  1. Rs. 3000 for data collection of powder samples
  2. Rs. 4500 for thin film samples
  3. Rs. 5000 for SAXS
  4. Rs. 1500 for data processing and indexing

On a regular basis a course on Chemical Crystallography (40-45 lecture hours), which covers theory and provides hands-on trainings on the instruments, is offered. After attending the course and receiving further trainings, students and postdoctoral fellows become facility users. Additionally, as needed we provide a short course (10 lecture hours) and hands-on trainings to selected individuals with previous experience in X-ray Crystallography for them to use the facility.

Sample Submission

Each sample should be accompanied by a submission form (see below) providing the required information and the purpose of the crystal structure determination.

Single Crystal - Samples may be submitted in person or by mail. Single crystal samples may be left in a small amount of their mother liquor (recommended) and transferred to a sealed sample vial. Form

Powder - Samples may be submitted in person or by mail. Powder samples may be delivered in sealed sample vials. Normally only 50 mg of the powder sample is needed for the analysis. Form

For our industrial users: A Testing Agreement that will cover all legal aspects of nondisclosure can be prepared by the Institute. The testing agreement should meet and/or exceed your requirements for non-disclosure, while maintaining IISER, Mohali stature as a non-profit public institution.

Ownership of the Samples: Samples submitted to the X-ray Facility are properties of the investigator generating the materials. All data obtained by the X-ray Facility directly relevant to the samples are released to the principal investigator upon completion of work as indicated in the sample submission forms. Publication of such data is at the discretion of the principal investigator with an acknowledgement of the facility.



For more information contact:
Prof. Sanjay Mandal
Convener, X-ray Facility
Phone: 9779932606
IISER Mohali, Sector 81 Mohali S.A.S. Nagar Punjab 160062 India
Telefax: +91-0172-2790188
Email:xrd@iisermohali.ac.in


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