(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o1-o3 [ doi:10.1107/S1600536803027090 ]

4-Methylphenyl 3-nitrobenzenesulfonate

N. Vembu, M. Nallu, S. Durmus, M. Pazner, J. Garrison and W. J. Youngs

Online 6 December 2003

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.002 Å
R factor = 0.033
wR factor = 0.091
Data-to-parameter ratio = 12.7

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.90

Author Response: Please refer _exptl_special_details


Alert level B
PLAT391_ALERT_3_B Deviating Methyl C13     H-C-H Bond Angle ......      96.00 Deg.  

Alert level C
REFLT03_ALERT_3_C  Reflection count < 95% complete
           From the CIF: _diffrn_reflns_theta_max           28.37
           From the CIF: _diffrn_reflns_theta_full           0.00
           From the CIF: _reflns_number_total               2864
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         3165
           Completeness (_total/calc)             90.49%
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT432_ALERT_2_C Short Inter X...Y Contact  O3     ..  C4       =       3.01 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H2     ..  O4       =       2.73 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H12    ..  O3       =       2.87 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H8     ..  O4       =       2.71 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H11    ..  O4       =       2.74 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H13C   ..  O3       =       2.83 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H13B   ..  O2       =       2.79 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H9     ..  O1       =       2.69 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H13A   ..  O1       =       2.79 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H5     ..  O4       =       2.73 Ang.  
PLAT481_ALERT_4_C Long D...A H-Bond Reported C13    ..  O2       =       3.73 Ang.  
PLAT482_ALERT_4_C Small D-H..A Angle Rep for C2     ..  O1       =      97.30 Deg.  
PLAT482_ALERT_4_C Small D-H..A Angle Rep for C2     ..  O4       =      97.90 Deg.  
PLAT482_ALERT_4_C Small D-H..A Angle Rep for C12    ..  O3       =      98.30 Deg.  

   1 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
  16 ALERT level C = Check and explain
   0 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
   3 ALERT type 3 Indicator that the structure quality may be low
  13 ALERT type 4 Improvement, methodology, query or suggestion