(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o37-o39 [ doi:10.1107/S1600536803027314 ]

2-tert-Butyl-4-methyl-6-(1-piperidiniomethyl)phenol chloride

M. Du, X.-J. Zhao and Y. Wang

Online 12 December 2003

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.004 Å
R factor = 0.044
wR factor = 0.105
Data-to-parameter ratio = 16.6

checkCIF/PLATON results

No syntax errors found




Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.840     1.000
            Tmin' and Tmax expected:      0.928     0.958
            RR' =      0.868
            Please check that your absorption correction is appropriate.
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.87       
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.96       
PLAT480_ALERT_4_C Long H...A H-Bond Reported H12B   ..  CL1      =       2.91 Ang.  

Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           25.03
           From the CIF: _reflns_number_total               3092
           Count of symmetry unique reflns         1819
           Completeness (_total/calc)            169.98%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1273
           Fraction of Friedel pairs measured     0.700
           Are heavy atom types Z>Si present          yes

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

   0 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
   3 ALERT type 4 Improvement, methodology, query or suggestion