Acta Cryst. (2008). E64, i51  [ doi:10.1107/S1600536808023040 ]

The iron phosphate NaBaFe₂(PO₄)₃

M. Hidouri, H. Jerbi and M. Ben Amara

Online 31 July 2008

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean (Fe-O) = 0.005 Å
• Disorder in main residue
• R factor = 0.025
• wR factor = 0.060
• Data-to-parameter ratio = 9.4

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT213_ALERT_2_B Atom O2      has ADP max/min Ratio .............       5.00 prola
PLAT213_ALERT_2_B Atom O4A     has ADP max/min Ratio .............       4.70 prola
PLAT213_ALERT_2_B Atom O4B     has ADP max/min Ratio .............       4.70 prola
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for          P     

Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.350     0.460
            Tmin(prime) and Tmax expected:      0.445     0.458
            RR(prime) =      0.782
            Please check that your absorption correction is appropriate.
PLAT213_ALERT_2_C Atom O1      has ADP max/min Ratio .............       3.70 prola
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O3     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.38      
PLAT301_ALERT_3_C Main Residue  Disorder .........................      13.00 Perc.
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT061_ALERT_4_C Tmax/Tmin Range Test RR' too Large .............       0.79      
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT180_ALERT_4_C Check Cell Rounding: # of Values Ending with 0 =          3      
PLAT779_ALERT_4_C Suspect or Irrelevant (Bond) Angle in CIF ......      20.60 Deg. 
              O4B  -P    -O4A     1.555   1.555   1.555                        

Alert level G
REFLT03_ALERT_4_G  WARNING: Large fraction of Friedel related reflns may
                     be needed to determine absolute structure
           From the CIF: _diffrn_reflns_theta_max           29.92
           From the CIF: _reflns_number_total                657
           Count of symmetry unique reflns          534
           Completeness (_total/calc)            123.03%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       123
           Fraction of Friedel pairs measured     0.230
           Are heavy atom types Z>Si present        yes
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          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    
PLAT302_ALERT_4_G Anion/Solvent Disorder .........................      50.00 Perc.

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

   4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   7 ALERT type 2 Indicator that the structure model may be wrong or deficient
   3 ALERT type 3 Indicator that the structure quality may be low
   5 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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