(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2010). E66, o1078 [ doi:10.1107/S1600536810012602 ]

2-(4-Morpholinecarbothioylsulfanyl)acetic acid

K. M. Lo and S. W. Ng

Online 14 April 2010

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.009 Å
R factor = 0.066
wR factor = 0.188
Data-to-parameter ratio = 19.0

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT094_ALERT_2_B Ratio of Maximum / Minimum Residual Density ....       4.17      

Alert level C
DIFMX01_ALERT_2_C  The maximum difference density is > 0.1*ZMAX*0.75
            _refine_diff_density_max given =      1.522
            Test value =      1.200
DIFMX02_ALERT_1_C  The maximum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
PLAT097_ALERT_2_C Large Reported Max.  (Positive) Residual Density       1.52 eA-3 
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          9      
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1      
              C7 H11 N O3 S2                                                   

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           27.49
           From the CIF: _reflns_number_total               4495
           Count of symmetry unique reflns         2294
           Completeness (_total/calc)            195.95%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      2201
           Fraction of Friedel pairs measured     0.959
           Are heavy atom types Z>Si present        yes
PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large..       0.10      
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          5      
PLAT916_ALERT_2_G Hooft y and Flack x Parameter values differ by .       0.13      
PLAT917_ALERT_2_G The FCF is likely NOT based on a BASF/TWIN Flack          !
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported   _diffrn_ambient_temperature        293 K    

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

   3 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
   2 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check