(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o3618-o3620 [ doi:10.1107/S160053680503151X ]

4-[2-(4-Chlorophenyl)ethenyl]-N-methylpyridinium tetraphenylborate

D. Jin, F. Zhang, Y. Zhang and D.-C. Zhang

Online 12 October 2005

Key indicators

Single-crystal X-ray study
T = 193 K
Mean (C-C) = 0.005 Å
R factor = 0.058
wR factor = 0.140
Data-to-parameter ratio = 15.0

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C10     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C11     
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          5       
PLAT480_ALERT_4_C Long H...A H-Bond Reported H14B   ..  CL1     ..       3.07 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H4     ..  CG2     ..       3.20 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H36    ..  CG3     ..       3.15 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H34    ..  CG6     ..       3.19 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           25.35
           From the CIF: _reflns_number_total               5579
           Count of symmetry unique reflns         2978
           Completeness (_total/calc)            187.34%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      2601
           Fraction of Friedel pairs measured     0.873
           Are heavy atom types Z>Si present        yes

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

   2 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
   5 ALERT type 4 Improvement, methodology, query or suggestion