(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2008). E64, o1549 [ doi:10.1107/S1600536808021089 ]

(S)-2-[(2-Ammoniophenyl)sulfanylmethyl]pyrrolidinium dibromide

B. Li, S. Zhang, Y. Wang and S. Luo

Online 19 July 2008

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.014 Å
R factor = 0.058
wR factor = 0.134
Data-to-parameter ratio = 21.0

checkCIF/PLATON results

No syntax errors found




Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR) is > 1.10
            Tmin and Tmax reported:      0.103     0.137
            Tmin and Tmax expected:      0.085     0.137
            RR =      1.212
            Please check that your absorption correction is appropriate.
RINTA01_ALERT_3_C  The value of Rint is greater than 0.10
            Rint given   0.135
PLAT020_ALERT_3_C The value of Rint is greater than 0.10 .........       0.14      
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         C1     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         N1     
PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...         14      
PLAT060_ALERT_4_C Ratio Tmax/Tmin (Exp-to-Rep) (too) Large .......       1.17      
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2      
              Br                                                               
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          3      
              Br                                                               
PLAT850_ALERT_4_C Check Flack Parameter Exact Value 0.00 and su ..       0.02      

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           27.00
           From the CIF: _reflns_number_total               3311
           Count of symmetry unique reflns         1917
           Completeness (_total/calc)            172.72%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1394
           Fraction of Friedel pairs measured     0.727
           Are heavy atom types Z>Si present        yes
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          3      
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K    
PLAT791_ALERT_4_G Confirm the Absolute Configuration of C4     ...          S      

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

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