Acta Cryst. (2009). E65, i51  [ doi:10.1107/S1600536809021928 ]

Redetermination of Zn₂Mo₃O₈

J. Cuny, P. Gougeon and P. Gall

Online 13 June 2009

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean (Zn-O) = 0.002 Å
• R factor = 0.013
• wR factor = 0.029
• Data-to-parameter ratio = 23.9

checkCIF/PLATON results

No syntax errors found




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           43.97
           From the CIF: _reflns_number_total                790
           Count of symmetry unique reflns          472
           Completeness (_total/calc)            167.37%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       318
           Fraction of Friedel pairs measured     0.674
           Are heavy atom types Z>Si present        yes
PLAT033_ALERT_4_G Flack x Parameter Value Deviates from Zero .....       0.16      
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
   0 ALERT level C = Check and explain
   4 ALERT level G = General alerts; check

   2 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
   0 ALERT type 5 Informative message, check

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