(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2011). E67, o228 [ doi:10.1107/S1600536810053122 ]

(3S)-2-Benzyl-3-carboxy-1,2,3,4-tetrahydroisoquinolinium chloride monohydrate

T. Naicker, T. Govender, H. G. Kruger and G. E. M. Maguire

Online 24 December 2010

Key indicators

Single-crystal X-ray study
T = 193 K
Mean (C-C) = 0.003 Å
R factor = 0.036
wR factor = 0.082
Data-to-parameter ratio = 19.5

checkCIF/PLATON results

No syntax errors found



Alert level A
DIFF019_ALERT_1_A  _diffrn_standards_number is missing
            Number of standards used in measurement.
DIFF020_ALERT_1_A  _diffrn_standards_interval_count and
            _diffrn_standards_interval_time are missing. Number of measurements
            between standards or time (min) between standards.

Alert level C
PLAT417_ALERT_2_C Short Inter D-H..H-D       H2     ..  H3A     ..       2.14 Ang. 
PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings  Differ          ?

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           28.30
           From the CIF: _reflns_number_total               4158
           Count of symmetry unique reflns         2195
           Completeness (_total/calc)            189.43%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1963
           Fraction of Friedel pairs measured     0.894
           Are heavy atom types Z>Si present        yes
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          5      
PLAT791_ALERT_4_G Note: The Model has Chirality at N1     (Verify)          S      
PLAT791_ALERT_4_G Note: The Model has Chirality at C9     (Verify)          S      

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

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