Acta Cryst. (2007). E63, i164-i165  [ doi:10.1107/S1600536807029790 ]

Redetermination of the Tutton's salt Cs₂[Cu(H₂O)₆](SO₄)₂

P. Ballirano, G. Belardi and F. Bosi

Online 22 June 2007

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean (S-O) = 0.003 Å
• R factor = 0.034
• wR factor = 0.080
• Data-to-parameter ratio = 29.4

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT061_ALERT_3_B Tmax/Tmin Range Test RR' too Large .............       0.70      

Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.226     0.584
            Tmin(prime) and Tmax expected:      0.123     0.259
            RR(prime) =      0.812
            Please check that your absorption correction is appropriate.
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.44      
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT128_ALERT_4_C Non-standard setting of Space group P21/c   ....    P21/a        
PLAT354_ALERT_3_C Short   O-H Bond (0.82A)   OW3    -   H32    ...       0.71 Ang. 
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          3      

Alert level G
ABSTM02_ALERT_3_G  When printed, the submitted absorption T values will be
            replaced by the scaled T values. Since the ratio of scaled T's
            is identical to the ratio of reported T values, the scaling
            does not imply a change to the absorption corrections used in
            the study.
            Ratio of Tmax expected/reported      0.443
            Tmax scaled      0.259 Tmin scaled      0.100
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K    
PLAT794_ALERT_5_G Check Predicted Bond Valency for Cu          (2)       2.11      

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

   3 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
   4 ALERT type 3 Indicator that the structure quality may be low
   3 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check

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