Acta Cryst. (2006). E62, i190-i192  [ doi:10.1107/S1600536806032910 ]

[Na₃(H₂O)₁₁][CrMo₆O₂₄H₆]·2H₂O, with an Anderson B-type heteropolyoxoanion

L. Yu, S.-Z. Li and J.-P. Wang

Online 23 August 2006

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean (r-O) = 0.003 Å
• H-atom completeness 82%
• R factor = 0.036
• wR factor = 0.100
• Data-to-parameter ratio = 12.8

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT430_ALERT_2_B Short Inter D...A Contact  O4     ..  O20     ..       2.71 Ang. 

Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.97      
PLAT030_ALERT_1_C _diffrn_reflns_number .LE.  _reflns_number_total          ?
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.98      
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT430_ALERT_2_C Short Inter D...A Contact  O1     ..  O5      ..       2.88 Ang. 
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........         18      
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #         11      
              H2 O                                                             

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:H32 Cr1 Mo6 Na3 O37
            Atom count from the _atom_site data:  H26 Cr1 Mo6 Na3 O37
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  Cr H32 Mo6 Na3 O37
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           Cr         2.00      2.00    0.00
           H         64.00     52.00   12.00
           Mo        12.00     12.00    0.00
           Na         6.00      6.00    0.00
           O         74.00     74.00    0.00
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K    

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

   8 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
   3 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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