(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]
Acta Cryst. (2011). E67, o2729 [ doi:10.1107/S1600536811038086 ]
Bis(2,4,6-trimethylanilinium) sulfate monohydrate

T. Rong

Online 30 September 2011
Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.005 Å
R factor = 0.061
wR factor = 0.143
Data-to-parameter ratio = 18.9
checkCIF/PLATON results

No syntax errors found




Alert level C
SHFSU01_ALERT_2_C  The absolute value of parameter shift to su ratio > 0.05
            Absolute value of the parameter shift to su ratio given   0.061
            Additional refinement cycles may be required.
PLAT080_ALERT_2_C Maximum Shift/Error ............................       0.06      
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         S1     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         S2     
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds ...............     0.0051 Ang  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H2C    ..  S2      ..       3.00 Ang. 
PLAT480_ALERT_4_C Long H...A H-Bond Reported H3A    ..  S1      ..       3.05 Ang. 
PLAT480_ALERT_4_C Long H...A H-Bond Reported H2WB   ..  S1      ..       2.99 Ang. 
PLAT480_ALERT_4_C Long H...A H-Bond Reported H1F    ..  S2      ..       2.92 Ang. 
PLAT480_ALERT_4_C Long H...A H-Bond Reported H2A    ..  S1      ..       3.01 Ang. 
PLAT480_ALERT_4_C Long H...A H-Bond Reported H3C    ..  S2      ..       2.96 Ang. 
PLAT481_ALERT_4_C Long D...A H-Bond Reported N2     ..  S2      ..       3.86 Ang. 
PLAT481_ALERT_4_C Long D...A H-Bond Reported N3     ..  S1      ..       3.86 Ang. 
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          5      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600          2      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600          2      

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           27.53
           From the CIF: _reflns_number_total               9160
           Count of symmetry unique reflns         4747
           Completeness (_total/calc)            192.96%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      4413
           Fraction of Friedel pairs measured     0.930
           Are heavy atom types Z>Si present        yes
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite          6      
PLAT003_ALERT_2_G Number of Uiso or Uij Restrained Atom Sites ....         50      
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported   _diffrn_ambient_temperature        293 K    
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          4      
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......        411      

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
  16 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   8 ALERT level G = General information/check it is not something unexpected

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   6 ALERT type 2 Indicator that the structure model may be wrong or deficient
   4 ALERT type 3 Indicator that the structure quality may be low
  11 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check