checkCIF procedure

PROC-NAME: DENSX01 Type_1

PURPOSE: To check that the _exptl_crystal_density_meas matches the _exptl_crystal_density_diffrn.

PROCEDURE:
CALCULATE

RD = _exptl_crystal_density_diffrn / _exptl_crystal_density_meas

TEST
IF RD is 0.80 <> 1.20 issue ALERT A
   "Alert A The ratio of the calculated to measured crystal density lies outside the range 0.80 <> 1.20"
RD is 0.90 <> 1.10 issue ALERT B
   "Alert B The ratio of the calculated to measured crystal density lies outside the range 0.90 <> 1.10"
RD is 0.95 <> 1.05 issue ALERT C
   "Alert C The ratio of the calculated to measured crystal density lies outside the range 0.95 <> 1.05"

The calculated density given in the CIF differs significantly from the experimentally measured density quoted in the CIF. Check that you have measured, calculated and entered the densities correctly and that in your calculations you have allowed correctly for all distinct moieties present, including any solvent and all H atoms, and not the contents implied by the model if there are differences due to the omission of a few H atoms or solvent atoms.