(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o690-o692 [ doi:10.1107/S1600536805001029 ]

Phenyl 4-toluenesulfonate: supramolecular aggregation through weak C-HO and C-H interactions

V. Manivannan, N. Vembu, M. Nallu, K. Sivakumar and A. Linden

Online 19 February 2005

Key indicators

Single-crystal X-ray study
T = 173 K
Mean (C-C) = 0.005 Å
R factor = 0.067
wR factor = 0.177
Data-to-parameter ratio = 20.9

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT480_ALERT_4_B Long H...A H-Bond Reported H2     ..  O2      ..       2.99 Ang.  
PLAT480_ALERT_4_B Long H...A H-Bond Reported H7B    ..  O2      ..       2.98 Ang.  
PLAT480_ALERT_4_B Long H...A H-Bond Reported H11    ..  CG1     ..       3.33 Ang.  

Alert level C
DIFMN02_ALERT_2_C  The minimum difference density is < -0.1*ZMAX*0.75
            _refine_diff_density_min given =     -1.402
            Test value =     -1.200
DIFMN03_ALERT_1_C  The minimum difference density is < -0.1*ZMAX*0.75
            The relevant atom site should be identified.
PLAT098_ALERT_2_C Minimum (Negative) Residual Density ............      -1.40 e/A   3
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 H2     ..  O2      ..       2.76 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H9     ..  O1      ..       2.83 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H2     ..  O1      ..       2.83 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H13    ..  O1      ..       2.76 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H5     ..  O3      ..       2.78 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H5     ..  O2      ..       2.76 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H10    ..  O3      ..       2.89 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H9     ..  CG2     ..       2.92 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H12    ..  CG2     ..       3.08 Ang.  
PLAT481_ALERT_4_C Long D...A H-Bond Reported C2     ..  O2      ..       3.76 Ang.  
PLAT481_ALERT_4_C Long D...A H-Bond Reported C11    ..  CG1     ..       4.09 Ang.  
PLAT482_ALERT_4_C Small D-H..A Angle Rep for C2     ..  O2      ..      99.00 Deg.  
PLAT482_ALERT_4_C Small D-H..A Angle Rep for C9     ..  O1      ..      95.00 Deg.  

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           30.04
           From the CIF: _reflns_number_total               3277
           Count of symmetry unique reflns         1891
           Completeness (_total/calc)            173.29%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1386
           Fraction of Friedel pairs measured     0.733
           Are heavy atom types Z>Si present        yes

   0 ALERT level A = In general: serious problem
   3 ALERT level B = Potentially serious problem
  17 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
  17 ALERT type 4 Improvement, methodology, query or suggestion