(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, m454-m456 [ doi:10.1107/S1600536806003928 ]

Tetraethylammonium dichlorotris(2,6-dimethylphenylsulfanyl-S)ruthenium dichloromethane solvate

Y.-W. Song, Z. Yu and Q.-F. Zhang

Online 8 February 2006

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.007 Å
R factor = 0.049
wR factor = 0.084
Data-to-parameter ratio = 22.3

checkCIF/PLATON results

No syntax errors found




Alert level C
REFLT03_ALERT_3_C  Reflection count < 95% complete
           From the CIF: _diffrn_reflns_theta_max           28.34
           From the CIF: _diffrn_reflns_theta_full          28.34
           From the CIF: _reflns_number_total               8661
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         9182
           Completeness (_total/calc)             94.33%
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         43 Perc. 
PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature        293 K     
PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature .        293 K     
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors for        C51     
PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety        C17     

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

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