(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o556-o557 [ doi:10.1107/S1600536804005355 ]

N-Benzoyl-N'-ethylthiourea

B. M. Yamin, M. B. Kassim, M. S. M. Yusof and N. M. Shah

Online 24 March 2004

Key indicators

Single-crystal X-ray study
T = 273 K
Mean (C-C) = 0.006 Å
R factor = 0.064
wR factor = 0.159
Data-to-parameter ratio = 17.1

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT230_ALERT_2_C Hirshfeld Test Diff for    N2     -   C8      ..       6.54 su    
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          6       
PLAT416_ALERT_2_C Short Intra D-H..H-D       H1A    ..  H2A     ..       1.93 Ang.  
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1       
              C10 H12 N2 O S                                                    

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           26.90
           From the CIF: _reflns_number_total               2171
           Count of symmetry unique reflns         1226
           Completeness (_total/calc)            177.08%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       945
           Fraction of Friedel pairs measured     0.771
           Are heavy atom types Z>Si present          yes

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   6 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
   2 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
   3 ALERT type 4 Improvement, methodology, query or suggestion