(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, m359-m361 [ doi:10.1107/S1600536804004647 ]

Bis(1,4-Diazoniabicyclo[2.2.2]octane) octamolybdate(VI) tetrahydrate

R.-Q. Fang, X.-M. Zhang, H.-S. Wu and S. W. Ng

Online 13 March 2004

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.007 Å
R factor = 0.021
wR factor = 0.054
Data-to-parameter ratio = 12.0

checkCIF/PLATON results

No syntax errors found




Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR) is > 1.10
            Tmin and Tmax reported:      0.437     0.670
            Tmin and Tmax expected:      0.329     0.647
            RR =      1.283
            Please check that your absorption correction is appropriate.
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.96       
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       2.00 Ratio 
PLAT060_ALERT_3_C Ratio Tmax/Tmin (Exp-to-Rep) (too) Large .......       1.28       
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.97       
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          4       
PLAT721_ALERT_1_C Bond    Calc     0.87955, Rep     0.89000 Dev...       0.01 Ang.  
              O2W  -H2W2    1.555   1.555                                       

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

   5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 ALERT type 2 Indicator that the structure model may be wrong or deficient
   3 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion