Acta Cryst. (2009). E65, i2  [ doi:10.1107/S1600536808043171 ]

Redetermination of the cubic struvite analogue Cs[Mg(OH₂)₆](AsO₄)

M. Weil

Online 20 December 2008

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean (Mg-O) = 0.003 Å
• R factor = 0.016
• wR factor = 0.038
• Data-to-parameter ratio = 13.9

checkCIF/PLATON results

No syntax errors found




Alert level C
            Value of measurement temperature given =   293.000
            Value of melting point given =     0.000
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio

Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           30.93
           From the CIF: _reflns_number_total                208
           Count of symmetry unique reflns          115
           Completeness (_total/calc)            180.87%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured        93
           Fraction of Friedel pairs measured     0.809
           Are heavy atom types Z>Si present        yes
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
   0 ALERT level B = Potentially serious problem
   2 ALERT level C = Check and explain
   4 ALERT level G = General alerts; check

   5 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
   1 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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