Crystallography Central Facility

Updated Oct-16-2007
Owned by Chunhua Hu

Manual & Note (under construction)

• Chemical Crystallography (From Crystal Growth to Structure Publication)

1. Crystal Handling	5. Structure Solution
2. Unit Cell Determination	6. Structure Refinement
3. Full Data Collection	7. Result Interpretation
4. Data Reduction/Corrections	8. Publication

CheckCif  - to check Crystallographic Information File.

Structure Tidy - to standardize crystal structure data

Crystal Growth Guide  - some tips to grow single crystals of suitable size for structure determination.

Covalent and van der Waals Radius  - those values used in CSD software.

SHELXTL Tutorial - online tutorial including XPREP, SHELXS, SHELXL, XP.

SHELX Manual - Shelx-97 online html documentation.

Conventional Cell Selection - C2/c versus I2/a in which the beta angle is closer to 90°.

To draw a high quality structure picture in ORTEP style.

Some Guidelines for publishing CIF at http://journals.iucr.org/e/issues/2003/01/00/me0208/index.html.

Crystal Structure Deposition: 1) Organics and metal-organics at CCDC and 2) Inorganics and minerals at ICSD. (The facility does not have ICSD, but there is CSD-for-WWW containing
3592 structures for free use.)

Space group

• Single Crystal to Single Crystal Reaction (under construction)