compid banana
prepub

 PREPUB banana   16-Mar99   Page  1   Xtal3.6 FEB97:UNXDEC
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 *** Begin PREPUB ***
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 INPUT FILE:  banana.cif
 >>>>> Check input data names against dictionary.
 ciftbx warning: banana.cif data_global line:     38
  Data name _iucr_compatibility_tag not in dictionary!
 ciftbx warning: banana.cif data_global line:     38
  No category defined for _iucr_compatibility_tag
 ciftbx warning: banana.cif data_banana line:    342
  Numb type violated  _exptl_crystal_density_meas
 >>>>> End of CIF dictionary checking.
===========================================================================
 >>>>>>>>>>>>>>>>>
Data block: global
===========================================================================
 >>>>>>>>>>>>>>>>>
Data block: banana
 SYMMG_01: Check the space group number
 --------------------------------------
 From the CIF: _symmetry_space_group_number            ?
 From the CIF: _symmetry_space_group_name_H-M          P n a 21
 International Tables space group number for P n a 21 is  33
 SYMMG_01: OK
 SYMMG_02: Check the space group is recognised
 ---------------------------------------------
 From the CIF: _symmetry_equiv_pos_as_xyz
                                           x, y, z
                                           -x, -y, z+1/2
                                           x+1/2, -y+1/2, z
                                           -x+1/2, y+1/2, z+1/2
 The xyz symops generate the Hall space group symbol   p_2c_-2n
 The xyz symops consistent with the H-M space group    P_n_a_21
 From the CIF: _symmetry_space_group_name_H-M          p_n_a_21
 SYMMG_02: OK
 CELLZ_01: Check formula with the supplied model
 -----------------------------------------------
 From the CIF: _cell_formula_units_Z        4
 From the CIF: _chemical_formula_sum  Mo4 O11
      TEST: Compare cell contents of formula and atom_site data
             atom    Z*formula  cif sites diff
             Mo        16.00     16.00    0.00
             O         44.00     44.00    0.00
 CELLZ_01: OK
 CHEMW_03: Check formula weight with the model
 ---------------------------------------------
 From the CIF: _cell_formula_units_Z          4
 From the CIF: _chemical_formula_weight     559.76
      TEST: Calculate formula weight from _atom_site_*
             atom     mass    num     sum
             O        16.00   11.00  175.99
             Mo       95.94    4.00  383.76
            Calculated formula weight       559.75
 CHEMW_03: OK
 REFLT_03: Check the reflection counts
 -------------------------------------
 From the CIF: _diffrn_reflns_theta_max           29.99
 From the CIF: _reflns_number_total               2267
 From the CIF: _diffrn_reflns_limit_ max hkl   33.    9.    7.
 From the CIF: _diffrn_reflns_limit_ min hkl    0.    0.   -7.
      TEST1: Expected hkl limits for theta max
                      Calculated maximum hkl   33.    9.    7.
                      Calculated minimum hkl  -33.   -9.   -7.
      TEST2: Reflns within _diffrn_reflns_theta_max
          Count of symmetry unique reflns         1373
          Completeness (_total/calc)            165.11%
      TEST3: Check Friedels for noncentro structure
          Estimate of Friedel pairs measured       894
          Fraction of Friedel pairs measured     0.651
          Are heavy atom types Z>Si present        yes
 REFLT_03: OK
 STRVAL_02: Check absolute structure measures
 --------------------------------------------
 From the CIF: _refine_ls_abs_structure_Flack       0.390
 From the CIF: _refine_ls_abs_structure_Flack_su    0.070
 ALERT: Flack test results are ambiguous.
 Time  h  m  s     CPU secs    Total CPU secs     Memory words
      12:29:53      9.26126           9.40571         201001