(IUCr) Crystallography Journals Online checkcif report

Acta Cryst. (2008). E64, i55-i56 [ doi:10.1107/S1600536808023477 ]

Dicaesium hexamercury heptasulfide

D. E. Bugaris and J. A. Ibers

Online 9 August 2008

Key indicators

Single-crystal X-ray study
T = 215 K
Mean (Hg-S) = 0.005 Å
R factor = 0.034
wR factor = 0.082
Data-to-parameter ratio = 22.2

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT731_ALERT_1_C Bond    Calc    2.775(4), Rep  2.7754(15) ......       2.67 su-Ra
              HG1  -S3      1.555   3.554                                      
PLAT731_ALERT_1_C Bond    Calc    2.775(4), Rep  2.7754(14) ......       2.86 su-Ra
              S3   -HG1     1.555   6.545                                      
PLAT731_ALERT_1_C Bond    Calc    2.775(4), Rep  2.7754(14) ......       2.86 su-Ra
              S3   -HG1     1.555   4.455                                      
PLAT850_ALERT_4_C Check Flack Parameter Exact Value 0.00 and su ..       0.03      

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           28.14
           From the CIF: _reflns_number_total                956
           Count of symmetry unique reflns          608
           Completeness (_total/calc)            157.24%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       348
           Fraction of Friedel pairs measured     0.572
           Are heavy atom types Z>Si present        yes

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   4 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
   0 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
   0 ALERT type 5 Informative message, check