(IUCr) Crystallography Journals Online checkcif report

Acta Cryst. (2007). E63, i195 [ doi:10.1107/S160053680705413X ]
YMgGa

M. Sahlberg, T. Gustafsson and Y. Andersson

Online 14 November 2007
Key indicators

Single-crystal X-ray study
T = 293 K
Mean () = 0.000 Å
R factor = 0.035
wR factor = 0.088
Data-to-parameter ratio = 25.6
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:      0.276     0.431
            Tmin and Tmax expected:      0.243     0.431
            RR =      1.135
            Please check that your absorption correction is appropriate.
STRVA01_ALERT_4_C           Flack test results are ambiguous.
           From the CIF: _refine_ls_abs_structure_Flack    0.430
           From the CIF: _refine_ls_abs_structure_Flack_su    0.050
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.33 Ratio
PLAT060_ALERT_3_C Ratio Tmax/Tmin (Exp-to-Rep) (too) Large .......       1.13      
PLAT731_ALERT_1_C Bond    Calc    3.487(2), Rep   3.4869(8) ......       2.50 su-Ra
              Y1   -MG1     1.555   2.775                                      
PLAT731_ALERT_1_C Bond    Calc    3.487(3), Rep   3.4868(8) ......       3.75 su-Ra
              Y1   -MG1     1.555   3.564                                      
PLAT731_ALERT_1_C Bond    Calc    3.487(3), Rep   3.4868(8) ......       3.75 su-Ra
              Y1   -MG1     1.555   3.565                                      
PLAT731_ALERT_1_C Bond    Calc    3.487(2), Rep   3.4868(8) ......       2.50 su-Ra
              Y1   -MG1     1.555   2.774                                      
PLAT731_ALERT_1_C Bond    Calc  3.0936(10), Rep   3.0936(4) ......       2.50 su-Ra
              GA1  -Y1      1.555   3.565                                      
PLAT731_ALERT_1_C Bond    Calc  3.0936(10), Rep   3.0936(4) ......       2.50 su-Ra
              GA1  -Y1      1.555   3.566                                      

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           26.27
           From the CIF: _reflns_number_total                333
           Count of symmetry unique reflns          199
           Completeness (_total/calc)            167.34%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       134
           Fraction of Friedel pairs measured     0.673
           Are heavy atom types Z>Si present        yes
PLAT033_ALERT_2_G Flack Parameter Value Deviates 2 * su from zero.       0.43      
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
   0 ALERT level B = Potentially serious problem
  11 ALERT level C = Check and explain
   4 ALERT level G = General alerts; check

  10 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
   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