(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o1504-o1506 [ doi:10.1107/S1600536804017994 ]

(E)-2-(4-Chlorobenzylidene)cyclooctanone

S.-L. Huang, Y.-L. Zhu, Y.-J. Pan and H.-T. Wan

Online 7 August 2004

Key indicators

Single-crystal X-ray study
T = 288 K
Mean (C-C) = 0.003 Å
R factor = 0.036
wR factor = 0.079
Data-to-parameter ratio = 20.1

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT480_ALERT_4_B Long H...A H-Bond Reported H5A    ..  CG      ..       3.27 Ang.  

Alert level C
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C5     -   C6      ..       5.55 su    
PLAT480_ALERT_4_C Long H...A H-Bond Reported H4B    ..  CG      ..       2.87 Ang.  
PLAT481_ALERT_4_C Long D...A H-Bond Reported C5     ..  CG      ..       4.07 Ang.  

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           27.70
           From the CIF: _reflns_number_total               3115
           Count of symmetry unique reflns         1642
           Completeness (_total/calc)            189.71%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1473
           Fraction of Friedel pairs measured     0.897
           Are heavy atom types Z>Si present          yes

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