Acta Cryst. (2008). E64, i42  [ doi:10.1107/S1600536808015328 ]

The pyrochlore-type molybdate Pr_1.37Ca_0.63Mo₂O₇

P. Gall and P. Gougeon

Online 24 May 2008

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean (Mo-O) = 0.001 Å
• Disorder in main residue
• R factor = 0.027
• wR factor = 0.086
• Data-to-parameter ratio = 22.2

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT301_ALERT_3_C Main Residue  Disorder .........................      15.00 Perc.
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.12 Ratio
PLAT127_ALERT_1_C Implicit Hall Symbol  Inconsistent with Explicit    -F 4vw 2vw   

Alert level G
ABSTM02_ALERT_3_G  The ratio of expected to reported Tmax/Tmin(RR) is > 1.10
            Tmin and Tmax reported:      0.093     0.125
            Tmin and Tmax expected:      0.088     0.132
            RR =      1.119
            Please check that your absorption correction is appropriate.
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
           From the CIF: _diffrn_reflns_theta_max           45.33
           From the CIF: _reflns_number_total                266
           From the CIF: _diffrn_reflns_limit_ max hkl   20.   14.   13.
           From the CIF: _diffrn_reflns_limit_ min hkl    1.    0.    0.
           TEST1: Expected hkl limits for theta max
           Calculated maximum hkl   20.   20.   20.
           Calculated minimum hkl  -20.  -20.  -20.
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           45.33
           From the CIF: _reflns_number_total                266
           Count of symmetry unique reflns            0
           Completeness (_total/calc)      Infinity    %
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       266
           Fraction of Friedel pairs measured Infinity
           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
   4 ALERT level C = Check and explain
   5 ALERT level G = General alerts; check

   6 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
   2 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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