(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2003). E59, m959-m960 [ doi:10.1107/S1600536803021457 ]

Piperidinium dihydrogenarsenate

C. Lee and W. T. A. Harrison

Online 7 October 2003

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.004 Å
R factor = 0.018
wR factor = 0.042
Data-to-parameter ratio = 31.6

checkCIF/PLATON results

No syntax errors found




Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR) is > 1.10
            Tmin and Tmax reported:      0.171     0.259
            Tmin and Tmax expected:      0.141     0.259
            RR =      1.217
            Please check that your absorption correction is appropriate.
PLAT060_ALERT_3_C Ratio Tmax/Tmin (Exp-to-Rep) (too) Large .......       1.22       

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           32.51
           From the CIF: _reflns_number_total               3187
           Count of symmetry unique reflns         1760
           Completeness (_total/calc)            181.08%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1427
           Fraction of Friedel pairs measured     0.811
           Are heavy atom types Z>Si present          yes

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   2 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
   1 ALERT type 4 Improvement, methodology, query or suggestion