Acta Cryst. (2004). E60, i149-i151  [ doi:10.1107/S1600536804029150 ]

The layered gallium borophosphate Ga[B₂P₂O₇(OH)₅] refined from X-ray powder data

S.-Y. Mao, J.-X. Mi, L. G. Akselrud, Y.-X. Huang, J.-T. Zhao and R. Kniep

Online 30 November 2004

Key indicators

• Powder X-ray study
• T = 295 K
• Mean (O-B) = 0.009 Å
• R factor = 0.000
• wR factor = 0.000
• Data-to-parameter ratio = 11.0

checkCIF/PLATON results

No syntax errors found



Alert level A
THETM01_ALERT_3_A  The value of sine(theta_max)/wavelength is less than 0.550
            Calculated sin(theta_max)/wavelength =    0.4936
PLAT086_ALERT_2_A Unsatisfactory S Value (Too Low or Not Given) ..       0.00       

Alert level C
CHEMW03_ALERT_2_C The ratio of given/expected molecular weight as
            calculated from the _atom_type* data lies outside
            the range 0.99 <> 1.01
           From the CIF: _cell_formula_units_Z                    4
           From the CIF: _chemical_formula_weight           350.32
           TEST: Calculate formula weight from _atom _type_*
           atom    mass   num    sum
           Ga      69.72    4   278.89
           P       30.97    8   247.79
           B       10.81    8    86.49
           O       16.00   48   767.95
           Calculated formula weight              345.28
CHEMW03_ALERT_2_C The ratio of given/expected molecular weight as
            calculated from the _atom_site* data lies outside
            the range 0.99 <> 1.01
           From the CIF: _cell_formula_units_Z                    4
           From the CIF: _chemical_formula_weight           350.32
           TEST: Calculate formula weight from _atom_site_*
           Note that site occupancies missing: assumed 1.0
           atom     mass    num     sum
           Ga       69.72    1.00   69.72
           P        30.97    2.00   61.95
           B        10.81    2.00   21.62
           O        16.00   12.00  191.99
           Calculated formula weight              345.28
RADNW01_ALERT_1_C  The radiation wavelength lies outside the expected range
            for the supplied radiation type. Expected range 1.54175-1.54180
            Wavelength given =    1.54060
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT043_ALERT_1_C Check Reported Molecular Weight ................     350.32       
PLAT044_ALERT_1_C Calculated and Reported Dx Differ ..............          ?
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?

Alert level G
FORMU01_ALERT_1_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and the formula from the _atom_type* data.
            Atom count from _chemical_formula_sum:H5 B2 Ga1 O12 P2
            Atom count from the _atom_type data:  B2 Ga1 O12 P2
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:H5 B2 Ga1 O12 P2
            Atom count from the _atom_site data:  B2 Ga1 O12 P2
           Note that site occupancies missing: assumed 1.0
RADNT01_ALERT_1_G  Extra text has been found in the _diffrn_radiation_type field.
            Radiation given as CuK\a~1~
            Radiation identified as Cu K\a

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

   8 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
   0 ALERT type 4 Improvement, methodology, query or suggestion

Copyright © International Union of Crystallography
IUCr Webmaster