(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o2668-o2670 [ doi:10.1107/S1600536805022762 ]

(1S,2S,4S,5S)-2,5-Dibenzyl-1,4-diazoniabicyclo[2.2.2]octane dichloride methanol solvate

L.-H. Qiu, W. Yang, Y. Zhang and D.-C. Zhang

Online 23 July 2005

Key indicators

Single-crystal X-ray study
T = 193 K
Mean (C-C) = 0.006 Å
R factor = 0.043
wR factor = 0.128
Data-to-parameter ratio = 12.2

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT726_ALERT_1_B H...A   Calc     2.36000, Rep     2.38200 Dev...       0.02 Ang.  
              H1   -CL2     1.555   2.646                                       

Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.96       
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT063_ALERT_3_C Crystal Probably too Large for Beam Size .......       0.70 mm    
PLAT202_ALERT_3_C Isotropic non-H Atoms in Anion/Solvent .........          2       
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          6       
PLAT480_ALERT_4_C Long H...A H-Bond Reported H14B   ..  O1      ..       2.68 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H6B    ..  CL1     ..       2.94 Ang.  
PLAT725_ALERT_1_C D-H     Calc     0.84000, Rep     0.82000 Dev...       0.02 Ang.  
              O1   -H1      1.555   1.555                                       

Alert level G
REFLT03_ALERT_4_G  WARNING: Large fraction of Friedel related reflns may
                     be needed to determine absolute structure
           From the CIF: _diffrn_reflns_theta_max           25.48
           From the CIF: _reflns_number_total               2874
           Count of symmetry unique reflns         2020
           Completeness (_total/calc)            142.28%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       854
           Fraction of Friedel pairs measured     0.423
           Are heavy atom types Z>Si present        yes

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

   3 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
   4 ALERT type 3 Indicator that the structure quality may be low
   3 ALERT type 4 Improvement, methodology, query or suggestion