Acta Cryst. (2009). E65, i29  [ doi:10.1107/S1600536809009702 ]

[Cu₂(HF₂)(H₂O)₈][AlF₆]·2H₂O

M. Weil

Online 19 March 2009

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean (Cu-O) = 0.002 Å
• R factor = 0.026
• wR factor = 0.072
• Data-to-parameter ratio = 15.5

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low .......       0.95      

Alert level C
            Value of measurement temperature given =   293.000
            Value of melting point given =     0.000
REFLT03_ALERT_3_C  Reflection count < 95% complete
           From the CIF: _diffrn_reflns_theta_max           29.99
           From the CIF: _diffrn_reflns_theta_full          29.99
           From the CIF: _reflns_number_total               2013
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         2124
           Completeness (_total/calc)             94.77%
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Cu     --  F4      ..       9.62 su   
PLAT354_ALERT_3_C Short   O-H Bond (0.82A)   O4     -   H42    ...       0.67 Ang. 
PLAT355_ALERT_3_C Long    O-H Bond (0.82A)   O5     -   H52    ...       1.04 Ang. 
PLAT153_ALERT_1_C The su's on the Cell Axes   are Equal (x 100000)         30 Ang. 

Alert level G
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         10      
PLAT062_ALERT_4_G Rescale T(min) & T(max) by .....................       1.04      
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal  (x 10000)        100 Deg. 
PLAT180_ALERT_4_G Check Cell Rounding: # of Values Ending with 0 =          4      
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K    

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

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

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