Acta Cryst. (2004). E60, i58-i60  [ doi:10.1107/S1600536804005689 ]

The langbeinite-type barium vanadium(III) orthophosphate, Ba₃V₄(PO₄)₆

T. Droß and R. Glaum

Online 20 March 2004

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean (P-O) = 0.004 Å
• Disorder in solvent or counterion
• R factor = 0.027
• wR factor = 0.059
• Data-to-parameter ratio = 15.2

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....          P     
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      75.00 Perc. 

Alert level G
ABSTM02_ALERT_3_G  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.597     0.707
            Tmin' and Tmax expected:      0.415     0.428
            RR' =      0.870
            Please check that your absorption correction is appropriate.
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           29.97
           From the CIF: _reflns_number_total                930
           Count of symmetry unique reflns          537
           Completeness (_total/calc)            173.18%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       393
           Fraction of Friedel pairs measured     0.732
           Are heavy atom types Z>Si present          yes

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

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

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