(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, o598-o600 [ doi:10.1107/S1600536806000912 ]

(S)-(-)-2,3-Dimethoxy-8-oxoberbine

A. Gzella, M. Chrzanowska, A. Dreas and A. Froelich

Online 13 January 2006

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.002 Å
R factor = 0.038
wR factor = 0.093
Data-to-parameter ratio = 13.5

checkCIF/PLATON results

No syntax errors found




Alert level C
RINTA01_ALERT_3_C  The value of Rint is greater than 0.10
            Rint given   0.121
PLAT020_ALERT_3_C The value of Rint is greater than 0.10 .........       0.12       
PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature        293 K     
PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature .        293 K     

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           70.10
           From the CIF: _reflns_number_total               2849
           Count of symmetry unique reflns         1609
           Completeness (_total/calc)            177.07%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1240
           Fraction of Friedel pairs measured     0.771
           Are heavy atom types Z>Si present         no

   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

   2 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