(IUCr) Crystallography Journals Online checkcif report

Acta Cryst. (2009). E65, i6-i7 [ doi:10.1107/S1600536808044127 ]

Rietveld refinement of a natural cobaltian mansfieldite from synchrotron data

M. Zoppi and G. Pratesi

Online 10 January 2009

Key indicators

Powder synchrotron study
T = 298 K
Mean (As-O) = 0.004 Å
Disorder in main residue
R factor = 0.000
wR factor = 0.000
Data-to-parameter ratio = 0.0

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT772_ALERT_2_A Suspect O-H Bond in CIF:   O3     --  H62     ..       1.71 Ang.

Author Response: This slightly short value, as the one of the bond O5w-H52, is the result of the choice of setting the atomic coordinates of the hydrogen atoms to the values given in Harrison (2000). The bond distances of O--H...O obtained from the refinement of the present work are in fact similar to those reported by Harrison (2000).


Alert level C
REFI023_ALERT_1_C  _refine_diff_density_max is missing
            Maximum value of final difference map (e A-3).
            The following tests will not be performed
            DIFMN_01,DIFMX_01,DIFMX_02
REFI024_ALERT_1_C  _refine_diff_density_min is missing
            Minimum value of final difference map (e A-3).
            The following tests will not be performed
            DIFMN_01,DIFMN_02,DIFMN_03
PLAT301_ALERT_3_C Main Residue  Disorder .........................      12.00 Perc.
PLAT354_ALERT_3_C Short   O-H Bond (0.82A)   O5W    -   H52    ...       0.71 Ang. 
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.12 Ratio
PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms ..          ?
PLAT758_ALERT_4_C D-H..A  Calc      156.00, Rep    155.8(3) ......  Senseless su   
              O6W  -H62  -O3      1.555   1.555   1.555                        

Alert level G
FORMU01_ALERT_1_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and _chemical_formula_moiety. This is
            usually due to the moiety formula being in the wrong format.
            Atom count from _chemical_formula_sum:   H4 Al0.95 As1 Co.05 O6
            Atom count from _chemical_formula_moiety:H4 O2
FORMU01_ALERT_1_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and the formula from the _atom_type* data.
            Atom count from _chemical_formula_sum:H4 Al0.95 As1 Co.05 O6
            Atom count from the _atom_type data:  H4 Al1 As1 O6
  ABSMU_01  Radiation type not identified. Calculation of
            _exptl_absorpt_correction_mu not performed.
PLAT092_ALERT_4_G Check: Wavelength given is not Cu,Mo or Ag Ka ..       0.69 Ang. 

   1 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   9 ALERT level C = Check and explain
   3 ALERT level G = General alerts; check

   7 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   1 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 ALERT type 3 Indicator that the structure quality may be low
   3 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check