(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, o4819-o4820 [ doi:10.1107/S1600536806039614 ]

N,N-Di-n-butyl-N'-pivaloylthiourea

J. Dillen, M. G. Woldu and K. R. Koch

Online 4 October 2006

Key indicators

Single-crystal X-ray study
T = 103 K
Mean (C-C) = 0.003 Å
R factor = 0.041
wR factor = 0.095
Data-to-parameter ratio = 17.4

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low .......       0.96      

Alert level C
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.01 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.50 Ratio

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           28.30
           From the CIF: _reflns_number_total               2926
           Count of symmetry unique reflns         2099
           Completeness (_total/calc)            139.40%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       827
           Fraction of Friedel pairs measured     0.394
           Are heavy atom types Z>Si present        yes

   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   2 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
   2 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check