(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, m207-m208 [ doi:10.1107/S1600536804001047 ]

mer-Trichlorotris(dimethyl sulfide)ruthenium(III)

P. R. Bolton, W. Levason, G. Reid and M. Webster

Online 23 January 2004

Key indicators

Single-crystal X-ray study
T = 120 K
Mean (S-C) = 0.003 Å
R factor = 0.029
wR factor = 0.064
Data-to-parameter ratio = 27.2

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.89       

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               3263
           Count of symmetry unique reflns         1772
           Completeness (_total/calc)            184.14%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1491
           Fraction of Friedel pairs measured     0.841
           Are heavy atom types Z>Si present          yes

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

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