(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, m714-m716 [ doi:10.1107/S1600536805008214 ]

Bis(pyrimidine-2-thiolato)bis(triphenylphosphine)ruthenium(II) chloroform solvate

Z. Li, J. Zhao, L. Liang and X. Zhou

Online 25 March 2005

Key indicators

Single-crystal X-ray study
T = 294 K
Mean (C-C) = 0.005 Å
Disorder in solvent or counterion
R factor = 0.040
wR factor = 0.083
Data-to-parameter ratio = 18.7

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT431_ALERT_2_B Short Inter HL..A Contact  Cl3'   ..  Cl3'    ..       3.09 Ang.  

Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.92 Ratio 
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        C45     
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      43.00 Perc. 
PLAT742_ALERT_1_C Angle   Calc    67.28(6), Rep       67.30 ......    Missing su    
              N3   -RU1  -S2      1.555   1.555   1.555                         
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2       
              C H Cl3                                                           

Alert level G
FORMU01_ALERT_1_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and _chemical_formula_moiety. This is
            usually due to the moiety formula being in the wrong format.
            Atom count from _chemical_formula_sum:   C45 H37 Cl3 N4 P2 Ru1 S2
            Atom count from _chemical_formula_moiety:C1 H1 Cl3

   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   7 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
   4 ALERT type 4 Improvement, methodology, query or suggestion