(IUCr) Crystallography Journals Online checkcif report

Acta Cryst. (2005). E61, i265-i267 [ doi:10.1107/S1600536805035695 ]

X-ray powder refinement of a natural garnet from Diamantina, Minas Gerais, Brazil

J. A. L. C. Resende and N. G. Fernandes

Online 10 November 2005

Key indicators

Powder X-ray study
T = 293 K
Mean (i-O) = 0.002 Å
Disorder in main residue
R factor = 0.000
wR factor = 0.000
Data-to-parameter ratio = 3.8

checkCIF/PLATON results

No syntax errors found




Alert level B
            Crystal system given = cubic
PLAT430_ALERT_2_B Short Inter D...A Contact  O      ..  O       ..       2.57 Ang.  
PLAT430_ALERT_2_B Short Inter D...A Contact  O      ..  O       ..       2.74 Ang.  
PLAT430_ALERT_2_B Short Inter D...A Contact  O      ..  O       ..       2.74 Ang.  
PLAT430_ALERT_2_B Short Inter D...A Contact  O      ..  O       ..       2.76 Ang.  
PLAT430_ALERT_2_B Short Inter D...A Contact  O      ..  O       ..       2.76 Ang.  
PLAT430_ALERT_2_B Short Inter D...A Contact  O      ..  O       ..       2.83 Ang.  
PLAT432_ALERT_2_B Short Inter X...Y Contact  Si     ..  O       ..       3.24 Ang.  
PLAT432_ALERT_2_B Short Inter X...Y Contact  Si     ..  O       ..       3.24 Ang.  
PLAT432_ALERT_2_B Short Inter X...Y Contact  Si     ..  O       ..       3.24 Ang.  
PLAT432_ALERT_2_B Short Inter X...Y Contact  Si     ..  O       ..       3.24 Ang.  

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
RADNW01_ALERT_1_C  The radiation wavelength lies outside the expected range
            for the supplied radiation type. Expected range 1.54175-1.54180
            Wavelength given =    1.54430
SHFSU01_ALERT_2_C  The absolute value of parameter shift to su ratio > 0.05
            Absolute value of the parameter shift to su ratio given   0.100
            Additional refinement cycles may be required.
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 ..          ?
PLAT080_ALERT_2_C Maximum Shift/Error ............................       0.10       
PLAT301_ALERT_3_C Main Residue  Disorder .........................      15.00 Perc. 

Alert level G
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:Al1.338 Ca3 Fe0.662 O12 Si3
            Atom count from the _atom_type data:  Al1.375 Ca3 Fe0.625 O12 Si3
RADNT01_ALERT_1_G  Extra text has been found in the _diffrn_radiation_type field.
            Radiation given as CuK\a~1~ CuK\a~2~
            Radiation identified as Cu K\a

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

   8 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  12 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion