(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o1914-o1916 [ doi:10.1107/S1600536804024158 ]

A second monoclinic modification of benzimidazolium 3-carboxyphenoxyacetate 3-carboxyphenoxyacetic acid

S. Gao, L.-H. Huo, C.-S. Gu, H. Zhao and S. W. Ng

Key indicators

Single-crystal X-ray study
T = 295 K
Mean (C-C) = 0.003 Å
R factor = 0.051
wR factor = 0.123
Data-to-parameter ratio = 14.5

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT432_ALERT_2_B Short Inter X...Y Contact  O10    ..  C19     ..       2.89 Ang.  

Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.782     0.979
            Tmin' and Tmax expected:      0.951     0.979
            RR' =      0.822
            Please check that your absorption correction is appropriate.
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.82       
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.20       
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.54       

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

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