(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, o997-o998 [ doi:10.1107/S1600536806004533 ]

3-Methyl-1-(3-methylpyridinium-4-yl)pyridinium dichloride monohydrate

N. F. Sciortino and C. J. Kepert

Online 10 February 2006

Key indicators

Single-crystal X-ray study
T = 105 K
Mean (C-C) = 0.003 Å
R factor = 0.043
wR factor = 0.108
Data-to-parameter ratio = 18.5

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low .......       0.94       

Alert level C
REFLT03_ALERT_3_C  Reflection count < 95% complete
           From the CIF: _diffrn_reflns_theta_max           28.08
           From the CIF: _diffrn_reflns_theta_full          28.10
           From the CIF: _reflns_number_total               3052
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         3242
           Completeness (_total/calc)             94.14%
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?

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

   1 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
   2 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion