Acta Cryst. (2004). E60, i47-i49  [ doi:10.1107/S160053680400385X ]

[(NH₄)₂(Mo₄O₁₃)]_n: a novel two-dimensional polyoxomolybdate(VI) framework

A. Briceño and R. Atencio

Online 28 February 2004

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean (Mo-O) = 0.005 Å
• H-atom completeness 1%
• R factor = 0.037
• wR factor = 0.104
• Data-to-parameter ratio = 11.4

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT027_ALERT_3_B _diffrn_reflns_theta_full (too) Low ............      24.99 Deg.  
PLAT430_ALERT_2_B Short Inter D...A Contact  O1     ..  N1       =       2.87 Ang.  
PLAT430_ALERT_2_B Short Inter D...A Contact  O3     ..  N1       =       2.81 Ang.  
PLAT430_ALERT_2_B Short Inter D...A Contact  O9     ..  N2       =       2.86 Ang.  
PLAT430_ALERT_2_B Short Inter D...A Contact  O10    ..  N1       =       2.80 Ang.  
PLAT430_ALERT_2_B Short Inter D...A Contact  O10    ..  N2       =       2.85 Ang.  
PLAT430_ALERT_2_B Short Inter D...A Contact  O13    ..  N1       =       2.87 Ang.  

Alert level C
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                    8
           From the CIF: _chemical_formula_weight           627.84
           TEST: Calculate formula weight from _atom_site_*
           atom     mass    num     sum
           N        14.01    2.00   28.01
           O        16.00   13.00  207.99
           H         1.01    0.00    0.00
           Mo       95.94    4.00  383.76
           Calculated formula weight              619.76
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 ................     627.84       
PLAT044_ALERT_1_C Calculated and Reported Dx Differ ..............          ?
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT430_ALERT_2_C Short Inter D...A Contact  O9     ..  N2       =       2.90 Ang.  

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 Mo4 N2 O13
            Atom count from _chemical_formula_moiety:H8260 N20
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 Mo4 N2 O13
            Atom count from the _atom_site data:  Mo4 N2 O13
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    8
           From the CIF: _chemical_formula_sum  H8 Mo4 N2 O13
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           H         64.00      0.00   64.00
           Mo        32.00     32.00    0.00
           N         16.00     16.00    0.00
           O        104.00    104.00    0.00

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

   8 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   9 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

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