(IUCr) Crystallography Journals Online checkcif report

Acta Cryst. (2004). E60, i64-i65 [ doi:10.1107/S1600536804008566 ]

Intermetallic CePdIn

A. I. Tursina, S. N. Nesterenko and Y. D. Seropegin

Online 24 April 2004

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (In-Pd) = 0.002 Å
R factor = 0.040
wR factor = 0.112
Data-to-parameter ratio = 15.0

checkCIF/PLATON results

No syntax errors found




Alert level C
GOODF01_ALERT_2_C  The least squares goodness of fit parameter lies
            outside the range 0.80 <> 2.00
            Goodness of fit given =      0.795
STRVA01_ALERT_4_C           Flack test results are ambiguous.
           From the CIF: _refine_ls_abs_structure_Flack    0.380
           From the CIF: _refine_ls_abs_structure_Flack_su    0.140
PLAT033_ALERT_2_C Flack Parameter Value Deviates from Zero .......       0.38       
PLAT731_ALERT_1_C Bond    Calc    2.948(4), Rep  2.9484(19) ......       2.11 su-Rat
              PD1  -IN      1.555   7.665                                       
PLAT731_ALERT_1_C Bond    Calc    3.071(2), Rep   3.0710(8) ......       2.50 su-Rat
              PD1  -CE      1.555   7.665                                       
PLAT731_ALERT_1_C Bond    Calc    3.071(2), Rep   3.0710(8) ......       2.50 su-Rat
              PD1  -CE      1.555   7.666                                       

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           27.05
           From the CIF: _reflns_number_total                195
           Count of symmetry unique reflns          118
           Completeness (_total/calc)            165.25%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured        77
           Fraction of Friedel pairs measured     0.653
           Are heavy atom types Z>Si present          yes

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

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