Acta Cryst. (2006). E62, i58-i60  [ doi:10.1107/S1600536806005514 ]

Rietveld refinement of the Tutton salt K₂[Fe(H₂O)₆](SO₄)₂

P. Ballirano and G. Belardi

Online 22 February 2006

Key indicators

• Powder X-ray study
• T = 298 K
• Mean (S-O) = 0.014 Å
• R factor = 0.000
• wR factor = 0.000
• Data-to-parameter ratio = 0.0

checkCIF/PLATON results

No syntax errors found




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
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT128_ALERT_4_C Non-standard setting of Space group P21/c   ....    P21/a         
PLAT702_ALERT_1_C Angle   Calc     89.1(4), Rep     89.9(4), Dev..       2.00 Sigma 
              O6   -FE   -O7      3.555   1.555   3.555                         
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2       
              O4 S                                                              

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

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

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