Information to complete the Datasheet/Form

Main Work
  1. Data collection (which needs the Instrument). This will give just a huge list of numbers (Intensity Data) and not the structure!
  2. Structure Solution (which does not need the Instrument and can be done anywhere). This involves the transformation of the above Intensity Data into a structure and refine the initial structure to make it as good as possible!
Important points
  1. The charges given in the form are valid only for UMass/five college community.
  2. Use the most recent Forms (verify with website or X-ray room)
  3. Incomplete requests will be delayed until completion!
  4. Unlabeled samples will be considered as hazardous waste and given to E&HS for disposal!!!
  5. ONLY the requests in the Form will be followed.
  6. Wrong request will lead to inappropriate work (and wrong charges).
  7. Total Reaction Scheme is VERY important when requesting:
    "IDENTITY" -or- "Do With Requester" -or- "Yes".
  8. Write "None" or "No" instead of leaving any non-greyed area blank.

Instructions for completing the Form
  1. Write the sample code here. Write this code in the sample container to avoid it being disposed without using.
  2. Write the date on which you submit the sample.
  3. Write your name ("You" are the requester)
  4. Write your professor's name (who will pay for the work, when needed).
  5. Write your email address.
  6. Write the LAST solvents used to get the sample being submitted.
  7. Write the Reaction scheme with ALL reagents & solvents. Without this you can NOT request "Structure Solution".
  8. Write empirical formula. Example: C24 H20 Si; not Si(C6H5)4 or SiPh4.
  9. Select one. (See the detailed instructions below).
  10. Select one. (See the detailed instructions below).
  11. Write if you need anything other than the routine work. (See near the end of this instructions).
  12. Write what are the data you have (not the values). Ex: 1H, 13C, 31P, m.p. or TLC.

CHOICE

What Will be DONE:

9. DATA REQUEST (for):

CELL ONLY ONLY the cell parameters will be determined. Useful if you are checking a compound whose structure has already been solved. Complete Special Request if you need any other data.
IDENTITY ONLY Partial X-Ray Data will be collected (usually upto 20°). NO DATA WILL BE SAVED. By Default, Structure will be solved for FREE, the Molecular Structure will be analyzed to see if it is dimer/oligomer/poylmer and only an ORTEP Figure will be given to you. Complete Special Request if you need any other data.
Publication X-Ray Data will be collected upto 25°. The data will be saved.
Publ. in ACTA X-Ray Data will be collected upto 27.5°. The data will be saved.

10. STRUCTURE SOLUTION:

No ONLY the X-Ray Intensity data will be given. NO molecular Structure Determination will be done. By Default the data will be in the standard .CIF format (or SHELX's .HKL format, if requested in Special Request Section).
Do With Requester ONLY for those interested in learning to Solve and Refine Structures WITH the crystallographer. Structure Determination from the X-ray Data will be done and the initial structure/model will be refined to completion. ALL the work (excluding Data Collection) will be done only in the presence of the requester. We will get an ORTEP Figure, SHELX's .INS, .HKL, .LST, .CIF files. We will study the Molecular Structure to see if it is dimer/oligomer/poylmer.
Yes Structure Determination from the X-ray Data will be done and the initial structure/model will be refined to completion. An ORTEP Figure, SHELX's .INS, .HKL, .LST, .CIF files will be given to you. Complete Special Request if you need any other data. The Molecular Structure will be analyzed to see if it is dimer/oligomer/poylmer.
11. Special Request?
  • Sensitivity of the Crystal can be mentioned here.
  • If Low Temperature data is needed, it should be written here.
  • We can provide the X-ray Data in two formats and the atomic coordinates in many formats.
  • If any information other than that described above is needed, it should be written here.
  • Other requests are subject to Program Availability and other constraints, and are not guaranteed.

Post-Refinement Analyses:
Post-Refinement Analyses will be limited to see if the Molecule is dimer/oligomer/poylmer, when requested for: