(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o17-o18 [ doi:10.1107/S1600536803027181 ]

(11S)-(+)-N,N'-Dimethylcinchoninium diiodide

N. Yoshikawa, K. Takemoto, J. Sakamoto, N. Kanehisa, Y. Kai, H. Takashima and K. Tsukahara

Online 6 December 2003

Key indicators

Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.010 Å
R factor = 0.049
wR factor = 0.107
Data-to-parameter ratio = 19.8

checkCIF/PLATON results

No syntax errors found




Alert level C
SHFSU01_ALERT_2_C  The absolute value of parameter shift to su ratio > 0.05
            Absolute value of the parameter shift to su ratio given   0.081
            Additional refinement cycles may be required.
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT080_ALERT_2_C Maximum Shift/Error ............................       0.08       
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.98       
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         10       
PLAT368_ALERT_2_C Short  C(sp2)-C(sp2) Bond  C20    -   C21      =       1.23 Ang.  
PLAT390_ALERT_3_C Deviating Methyl C10     X-C-H Bond Angle ......     117.66 Deg.  
PLAT391_ALERT_3_C Deviating Methyl C10     H-C-H Bond Angle ......     100.43 Deg.  
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1       
              C21 H28 N2 O                                                      
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2       
              I                                                                 
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          3       
              I                                                                 

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           30.50
           From the CIF: _reflns_number_total               5957
           Count of symmetry unique reflns         3652
           Completeness (_total/calc)            163.12%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      2305
           Fraction of Friedel pairs measured     0.631
           Are heavy atom types Z>Si present          yes

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

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