The X-ray Crystallography Lab offers the following range of services associated with single crystal structure analyses of small molecules.
The estimated service hours are given behind the service packages:
(1) PAK-1: Unit cell determination only (~2-3 hrs).
(2) PAK-2: Intensity data collection package (~12-14 hrs), which includes:
• Choice of data collection at room temperature;
• Determination of unit cell parameters and crystal system;
• Intensity data collection using Mo radiation;
• Delivery of data files to the client as arranged individually.
(3) PAK-3: Full package, which includes the items in PAK-2 (~ one or a few days depending on the structure), plus:
• Determination of space group;
• Absorption corrections, as appropriate;
• Structure solution;
• Full structure refinement.
To the extent that the crystal and data quality permits, the full structure refinement includes
• Anisotropic refinement of non-hydrogen atoms and inclusion of H-atoms in the model.
• Reasonable efforts to resolve any disorder or other structural difficulties, if present.
• Preparation of a comprehensive report with complete experimental details and full tables of atomic coordinates, bond lengths & angles, torsion angles and atomic displacement parameters.
• Preparation of one molecular illustration.
(4) Optional Services are available with the full package, which include:
• Preparation of additional specialized molecular illustrations
• Comprehensive analysis of the structural features, including hydrogen bonding, unusual geometrical features and intermolecular interactions
• Preparation of results for publication if it is intended to publish them in the open literature
• Consultancy on matters relating to crystallography and structural chemistry
• Comprehensive analysis of the structural features, including hydrogen bonding, unusual geometrical features and intermolecular interactions
• Preparation of results for publication if it is intended to publish them in the open literature
• Consultancy on matters relating to crystallography and structural chemistry
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Service fees or charges
For internal user:
PAK-1: $20 per hour
PAK-2: $150 (Note: Unsuccessful attempt of data collection: service hours *$20, 1 hr minimum and 5hr maximum).
PAK-3: $150(PAK-2) + $150 = $300
Optional Service: service hours * $20
For external user:
PAK-1: $20 per hour
PAK-2: $300 (Note: Unsuccessful attempt of data collection: service hours *$20, 1 hr minimum and 5hr maximum).
PAK-3: $300 (PAK-2) + $300 = $600
Optional Service: service hours * $20
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