(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]
Acta Cryst. (2010). E66, o2865 [ doi:10.1107/S1600536810040705 ]
2-Hydroxy-3-octyloxy-N,N,N-trimethylpropan-1-aminium bromide

J. Liu, Z. Wei, X. Wei and C. Zhang

Online 20 October 2010
Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.021 Å
Disorder in main residue
R factor = 0.081
wR factor = 0.199
Data-to-parameter ratio = 13.4
checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT341_ALERT_3_B Low Bond Precision on  C-C Bonds (x 1000) Ang ..         21      

Alert level C
RINTA01_ALERT_3_C  The value of Rint is greater than 0.12
            Rint given   0.135
PLAT020_ALERT_3_C The value of Rint is greater than 0.12 .........       0.14      
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         41 Perc.
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.47      
PLAT165_ALERT_3_C Nr. of Status R Flagged Non-Hydrogen Atoms .....          1      
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         N1     
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C12    -   C13    ...       1.43 Ang. 
PLAT411_ALERT_2_C Short Inter H...H Contact  H8B    ..  H12A    ..       2.06 Ang. 
PLAT411_ALERT_2_C Short Inter H...H Contact  H11A   ..  H7C     ..       2.09 Ang. 
PLAT415_ALERT_2_C Short Inter D-H..H-X       H2     ..  H4A     ..       2.10 Ang. 
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          1      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.595         32      
PLAT915_ALERT_3_C Low Friedel Pair Coverage ......................      80.38 Perc.
PLAT721_ALERT_1_C Bond    Calc     0.99000, Rep     0.97000 Dev...       0.02 Ang. 
              C3'  -H3'1    1.555   1.555                                      
PLAT722_ALERT_1_C Angle   Calc      112.00, Rep      110.70 Dev...       1.30 Deg. 
              O1'  -C3'  -H3'2    1.555   1.555   1.555                        
PLAT722_ALERT_1_C Angle   Calc      107.00, Rep      108.80 Dev...       1.80 Deg. 
              H3'1 -C3'  -H3'2    1.555   1.555   1.555                        
PLAT732_ALERT_1_C Angle   Calc   106.9(18), Rep    106.9(8) ......       2.25 su-Ra
              C4   -N1   -C5      1.555   1.555   1.555                        
PLAT751_ALERT_4_C Bond    Calc     1.49828, Rep     1.50(2) ......  Senseless su   
              C7   -C8      1.555   1.555                                      
PLAT752_ALERT_4_C Angle   Calc      121.02, Rep   121.2(14) ......  Senseless su   
              C9   -C8   -C7      1.555   1.555   1.555                        
PLAT753_ALERT_4_C Torsion Calc      139.53, Rep      140(3) ......  Senseless su   
              C7  -C8  -C9  -C10    1.555   1.555   1.555   1.555              

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           25.01
           From the CIF: _reflns_number_total               2827
           Count of symmetry unique reflns         1703
           Completeness (_total/calc)            166.00%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1124
           Fraction of Friedel pairs measured     0.660
           Are heavy atom types Z>Si present        yes
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................      23.00 Perc.
PLAT916_ALERT_2_G Hooft y and Flack x Parameter values differ by .       0.33      
PLAT917_ALERT_2_G The FCF is likely NOT based on a BASF/TWIN Flack          !
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          5      
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......      28.00 Deg. 
              C1'  -N1   -C1      1.555   1.555   1.555                        
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......      21.00 Deg. 
              O1'  -C7   -O1      1.555   1.555   1.555                        
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......      22.60 Deg. 
              H7A  -C7   -H7C     1.555   1.555   1.555                        
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......      20.30 Deg. 
              H7B  -C7   -H7D     1.555   1.555   1.555                        
PLAT791_ALERT_4_G Note: The Model has Chirality at C2     (Verify)          S      
PLAT791_ALERT_4_G Note: The Model has Chirality at C2'    (Verify)          R      
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms ....          !

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

   4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   8 ALERT type 2 Indicator that the structure model may be wrong or deficient
   9 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