Using the Experimental Dialogue Box

Open the dialogue box by hitting Experimental in Build Queries.

 

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R-factor: Choose whether to input as a decimal number (valid range 0-1) or a percentage (valid range 0-100). Select the required mathematical operator (see Mathematical Operators); the usual choice will be < or <=, since structures with low R factors are the most precise. Type a value into the input box:

 

•	Exclude disordered structures (see Disordered Structures): Turn on the check button to exclude structures with crystallographic disorder. This can also be done in the Filters section (see FILTERS: SECONDARY SEARCH CRITERIA) of the Search Setup box.

•	Exclude structures with unresolved errors (see Unresolved Errors): Turn on the check button to exclude structures containing unfixed errors. This can also be done in the Filters section (see FILTERS: SECONDARY SEARCH CRITERIA) of the Search Setup box.

•	Average e.s.d. of C-C Bonds: Select Any (allows all structures) or < 0.005Å (allows only precisely determined structures).

•	Exclude powder structures (see Powder Data): Turn on the check button to exclude structures determined from powder diffraction studies. This can also be done in the Filters section (see FILTERS: SECONDARY SEARCH CRITERIA) of the Search Setup box.

•	Temperature of Structure Determination: Choose units (degrees K or C). Select the required mathematical operator (see Mathematical Operators). Type a value into the input box:

Alternatively, select =room to find structures determined at room temperature (283-303K).

•	Radiation source: Select Any to allow all structures, X-Rays to restrict to structures determined by X-ray diffraction, Neutron to restrict to structures determined by Neutron Diffraction.