Acta Cryst. (2004). E60, m1786-m1787  [ doi:10.1107/S1600536804027941 ]

Rerefinement of tris(dimethylammonium) dodecamolybdophosphate in the space group Rm

S. W. Ng

Key indicators

• Single-crystal X-ray study
• T = 295 K
• Mean (N-C) = 0.009 Å
• R factor = 0.027
• wR factor = 0.069
• Data-to-parameter ratio = 11.2

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.56       
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       2.58 Ratio 
PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of .      44.00 A   3  
PLAT731_ALERT_1_C Bond    Calc    1.909(4), Rep  1.9100(10) ......       4.00 su-Rat
              MO1  -O2      1.555   1.555                                       
PLAT731_ALERT_1_C Bond    Calc    1.911(3), Rep  1.9100(10) ......       3.00 su-Rat
              MO1  -O2      1.555   4.555                                       
PLAT731_ALERT_1_C Bond    Calc    1.926(5), Rep    1.927(2) ......       2.50 su-Rat
              MO3  -O8      1.555   2.555                                       
PLAT733_ALERT_1_C Torsion Calc    179.7(3), Rep  179.70(10) ......       3.00 su-Rat
              O10 -P1  -O10 -MO2   21.555   1.555   1.555  23.555               
PLAT733_ALERT_1_C Torsion Calc   -179.7(3), Rep -179.70(10) ......       3.00 su-Rat
              O10 -P1  -O10 -MO2    2.555   1.555   1.555   1.555               

Alert level G
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      0.565
            Tmax scaled      0.274 Tmin scaled      0.167

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

   9 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 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
   1 ALERT type 4 Improvement, methodology, query or suggestion

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