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note
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In the final model with 4.5 O or C scatters per Rh, we achieve an F factor of 24.7%. This degrades to 25.2% when the coordination number (CN) is decreased to four scatters per Rh. Because of parameter correlation, the Debye-Waller (DW) value for the Rh-O or Rh-C path decreases from 0.00238 to 0.00194. These DW values are physically reasonable. Thus, the algorithm recognizes residual scattering amplitude when the CN is decreased, but even converging to a lower DW achieves the significantly poorer fit to the data. The CN can be increased to five, but the F factor does not improve; it remains at 24.7%. Here, the DW value for the Rh-O or Rh-C path increases to 0.00276. CN can be raised to six, but this degrades the F factor to 25.6% with a DW value of 0.00354. It should be noted that the DW value for a CN of 1 with four Rh-O paths (0.00224) is nearly identical to that for 3 with 4.5 Rh-O or Rh-C paths (0.00238). The weighted average for this value favors Rh-O, for which the disorder should not vary substantially. In short, to converge to the lowest F factor, the data require additional amplitude at a distance of ∼2.04 Å. This amplitude is best modeled by an increased CN.
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38
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84885861565
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A more complete set of substrates for catalytic reactions is given in table S2
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A more complete set of substrates for catalytic reactions is given in table S2.
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39
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0000866402
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