Acta Cryst. (2007). E63, i73-i74  [ doi:10.1107/S1600536807007507 ]

LiNi_0.66Fe_0.34PO₄

G. Liang, R. E. Benson, J. Li, D. Vaknin and L. M. Daniels

Online 23 February 2007

Key indicators

• Single-crystal X-ray study
• T = 150 K
• Mean (P-O) = 0.002 Å
• Disorder in main residue
• R factor = 0.020
• wR factor = 0.043
• Data-to-parameter ratio = 8.0

checkCIF/PLATON results

No syntax errors found




Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR) is > 1.10
            Tmin and Tmax reported:      0.568     0.692
            Tmin and Tmax expected:      0.281     0.376
            RR =      1.101
            Please check that your absorption correction is appropriate.
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.25 Ratio
PLAT060_ALERT_3_C Ratio Tmax/Tmin (Exp-to-Rep) (too) Large .......       1.12      
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.54      
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms ..          ?
PLAT088_ALERT_3_C Poor Data / Parameter Ratio ....................       8.02      
PLAT301_ALERT_3_C Main Residue  Disorder .........................      12.00 Perc.
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......       0.00 Deg. 
              FE1  -O1   -NI1     1.556   1.555   1.556                        
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......       0.00 Deg. 
              FE1  -O3   -NI1     2.545   1.555   2.545                        

Alert level G
ABSTM02_ALERT_3_G  When printed, the submitted absorption T values will be
            replaced by the scaled T values. Since the ratio of scaled T's
            is identical to the ratio of reported T values, the scaling
            does not imply a change to the absorption corrections used in
            the study.
            Ratio of Tmax expected/reported      0.544
            Tmax scaled      0.376 Tmin scaled      0.309

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

   4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 ALERT type 2 Indicator that the structure model may be wrong or deficient
   5 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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