(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2003). E59, o1448-o1450 [ doi:10.1107/S1600536803019184 ]

(S,S)-1,2-Bis(1-methylbenzimidazol-2-yl)-1',2'-bis(methoxy)ethane

R. T. Stibrany, H. J. Schugar and J. A. Potenza

Online 11 September 2003

Key indicators

Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.006 Å
R factor = 0.048
wR factor = 0.120
Data-to-parameter ratio = 11.5

checkCIF/PLATON results

No syntax errors found




Alert level B
ABSTM02_ALERT_3_B  The ratio of expected to reported Tmax/Tmin(RR') is < 0.75
            Tmin and Tmax reported:      0.684     0.998
            Tmin' and Tmax expected:      0.959     0.998
            RR' =      0.713
            Please check that your absorption correction is appropriate.
PLAT061_ALERT_3_B Tmax/Tmin Range Test RR' too Large .............       0.71       

Alert level C
PLAT024_ALERT_4_C Merging of Friedel Data Preferred for Z<=Si ....          !
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.99       
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.51 Ratio 
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.05 Ratio 
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          6       

Alert level G
REFLT03_ALERT_4_G  ALERT: MoKa measured Friedel data cannot be used to
                   determine absolute structure in a light-atom
                   study EXCEPT under VERY special conditions.
                   It is preferred that Friedel data is merged in such cases.
           From the CIF: _diffrn_reflns_theta_max           25.10
           From the CIF: _reflns_number_total               1607
           Count of symmetry unique reflns          973
           Completeness (_total/calc)            165.16%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       634
           Fraction of Friedel pairs measured     0.652
           Are heavy atom types Z>Si present           no

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

   0 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
   5 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion