Acta Cryst. (2007). E63, i185  [ doi:10.1107/S1600536807046193 ]

(NH₄)[B₃PO₆(OH)₃]·0.5H₂O

W. Liu and J. Zhao

Online 5 October 2007

Key indicators

• Single-crystal X-ray study
• T = 296 K
• Mean (O-B) = 0.002 Å
• H-atom completeness 88%
• R factor = 0.038
• wR factor = 0.099
• Data-to-parameter ratio = 12.7

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......         OW     

Alert level C
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 ............       0.50 Ratio
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.94      
PLAT430_ALERT_2_C Short Inter D...A Contact  OW     ..  O5      ..       2.87 Ang. 
PLAT430_ALERT_2_C Short Inter D...A Contact  OW     ..  O5      ..       2.87 Ang. 
PLAT716_ALERT_1_C H...A   Unknown or Inconsistent Label ..........          .     
PLAT716_ALERT_1_C H...A   Unknown or Inconsistent Label ..........          .     
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          1      

Alert level G
FORMU01_ALERT_1_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and _chemical_formula_moiety. This is
            usually due to the moiety formula being in the wrong format.
            Atom count from _chemical_formula_sum:   H8 B3 N1 O9.5 P1
            Atom count from _chemical_formula_moiety:H12 B3 N2 O9.5 P1
FORMU01_ALERT_2_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and the formula from the _atom_site* data.
            Atom count from _chemical_formula_sum:H8 B3 N1 O9.5 P1
            Atom count from the _atom_site data:  H7 B3 N1 O9.5 P1
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      0.939
            Tmax scaled      0.932 Tmin scaled      0.833
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional?
           From the CIF: _cell_formula_units_Z    2
           From the CIF: _chemical_formula_sum  B3 H8 N1 O9.5 P1
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           B          6.00      6.00    0.00
           H         16.00     14.00    2.00
           N          2.00      2.00    0.00
           O         19.00     19.00    0.00
           P          2.00      2.00    0.00
PLAT793_ALERT_1_G Check the Absolute Configuration of P1     = ...          R      

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

   9 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   4 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
   0 ALERT type 5 Informative message, check

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