Acta Cryst. (2008). E64, i82-i83  [ doi:10.1107/S1600536808037884 ]

Na₅(NH₄)Mn₃[B₉P₆O₃₃(OH)₃]·1.5H₂O

Z.-S. Lin, Y.-X. Huang, Y. Prots, J.-T. Zhao and R. Kniep

Online 22 November 2008

Key indicators

• Single-crystal X-ray study
• T = 295 K
• Mean (O-B) = 0.006 Å
• H-atom completeness 31%
• Disorder in solvent or counterion
• R factor = 0.040
• wR factor = 0.099
• Data-to-parameter ratio = 15.1

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O14     

Alert level B
PLAT430_ALERT_2_B Short Inter D...A Contact  O10    ..  O13     ..       2.80 Ang. 

Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.779     0.931
            Tmin(prime) and Tmax expected:      0.872     0.931
            RR(prime) =      0.893
            Please check that your absorption correction is appropriate.
            Value of measurement temperature given =   295.000
            Value of melting point given =     0.000
STRVA01_ALERT_4_C           Flack test results are ambiguous.
           From the CIF: _refine_ls_abs_structure_Flack    0.430
           From the CIF: _refine_ls_abs_structure_Flack_su    0.030
PLAT033_ALERT_4_C Flack Parameter Value Deviates from Zero .......       0.43      
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT061_ALERT_4_C Tmax/Tmin Range Test RR' too Large .............       0.89      
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT716_ALERT_1_C H...A   Unknown or Inconsistent Label ..........          .     
PLAT716_ALERT_1_C H...A   Unknown or Inconsistent Label ..........          .     
PLAT716_ALERT_1_C H...A   Unknown or Inconsistent Label ..........          .     
PLAT716_ALERT_1_C H...A   Unknown or Inconsistent Label ..........          .     
PLAT716_ALERT_1_C H...A   Unknown or Inconsistent Label ..........          .     
PLAT716_ALERT_1_C H...A   Unknown or Inconsistent Label ..........          .     
PLAT716_ALERT_1_C H...A   Unknown or Inconsistent Label ..........          .     

Alert level G
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:H20 B18 Mn6 N2 Na10 O75 P12
            Atom count from the _atom_site data:  H6 B18 Mn6 N2 Na10 O75 P12
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    1
           From the CIF: _chemical_formula_sum  B18 H20 Mn6 N2 Na10 O75 P12
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           B         18.00     18.00    0.00
           H         20.00      6.00   14.00
           Mn         6.00      6.00    0.00
           N          2.00      2.00    0.00
           Na        10.00     10.00    0.00
           O         75.00     75.00    0.00
           P         12.00     12.00    0.00
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           29.99
           From the CIF: _reflns_number_total               2891
           Count of symmetry unique reflns         1519
           Completeness (_total/calc)            190.32%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1372
           Fraction of Friedel pairs measured     0.903
           Are heavy atom types Z>Si present        yes
PLAT302_ALERT_4_G Anion/Solvent Disorder .........................       8.00 Perc.

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

  11 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   3 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
   5 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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