(IUCr) Crystallography Journals Online checkcif report

Acta Cryst. (2004). E60, o281-o282 [ doi:10.1107/S1600536804000583 ]

(11R)-(-)-N,N'-Dimethylcinchonidinium diiodide

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

Online 30 January 2004

Key indicators

Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.007 Å
R factor = 0.050
wR factor = 0.084
Data-to-parameter ratio = 21.5

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT094_ALERT_2_B Ratio of Maximum / Minimum Residual Density ....       4.51       
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.88 Ratio 

Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.43 Ratio 
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C20     
PLAT368_ALERT_2_C Short  C(sp2)-C(sp2) Bond  C20    -   C21      =       1.22 Ang.  
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               6680
           Count of symmetry unique reflns         3823
           Completeness (_total/calc)            174.73%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      2857
           Fraction of Friedel pairs measured     0.747
           Are heavy atom types Z>Si present          yes

   0 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
   8 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
   4 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
   4 ALERT type 4 Improvement, methodology, query or suggestion