Acta Cryst. (2004). E60, m1122-m1123  [ doi:10.1107/S1600536804016253 ]

cis,cis,cis-Aquabis[bis(diphenylphosphino)methane-²P,P']chlororuthenium(II) hexafluorophosphate methanol 1.73-solvate

A. C. Willis, G. T. Dalton, J. P. Morrall, M. P. Cifuentes and M. G. Humphrey

Online 17 July 2004

Key indicators

• Single-crystal X-ray study
• T = 200 K
• Mean (C-C) = 0.007 Å
• H-atom completeness 84%
• Disorder in solvent or counterion
• R factor = 0.032
• wR factor = 0.036
• Data-to-parameter ratio = 13.4

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT141_ALERT_4_C su on a - Axis Small or Missing (x 100000) .....         20 Ang.  
PLAT143_ALERT_4_C su on c - Axis Small or Missing (x 100000) .....         20 Ang.  
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.12 Ratio 
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....        C10     
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....        C47     
PLAT244_ALERT_4_C Low Solvent  U(eq) as Compared to Neighbors ....         P5     
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      44.00 Perc. 
PLAT309_ALERT_2_C Single Bonded Oxygen (C-O .GT. 1.3 Ang) ........         O2     
PLAT309_ALERT_2_C Single Bonded Oxygen (C-O .GT. 1.3 Ang) ........         O3     
PLAT309_ALERT_2_C Single Bonded Oxygen (C-O .GT. 1.3 Ang) ........        O21     
PLAT431_ALERT_2_C Short Inter HL..A Contact  F3     ..  O3      ..       2.96 Ang.  
PLAT431_ALERT_2_C Short Inter HL..A Contact  F21    ..  O21     ..       2.92 Ang.  
PLAT731_ALERT_1_C Bond    Calc  2.4655(19), Rep   2.4656(8) ......       2.38 su-Rat
              RU1  -CL1     1.555   1.555                                       
PLAT731_ALERT_1_C Bond    Calc  2.3028(17), Rep   2.3028(8) ......       2.12 su-Rat
              RU1  -P2      1.555   1.555                                       

Alert level G
FORMU01_ALERT_2_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and the formula from the _atom_site* data.
            Atom count from _chemical_formula_sum:C51.73 H52.92 Cl1 F6 O2.73 P5 Ru
            Atom count from the _atom_site data:  C51.73 H44 Cl1 F6 O2.73 P5 Ru1
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional?
           From the CIF: _cell_formula_units_Z    4
           From the CIF: _chemical_formula_sum  C51.73 H52.92 Cl1 F6 O2.73 P5 Ru1
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C        206.92    206.92    0.00
           H        211.68    176.00   35.68
           Cl         4.00      4.00    0.00
           F         24.00     24.00    0.00
           O         10.92     10.92    0.00
           P         20.00     20.00    0.00
           Ru         4.00      4.00    0.00
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              11446
           Count of symmetry unique reflns         5827
           Completeness (_total/calc)            196.43%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      5619
           Fraction of Friedel pairs measured     0.964
           Are heavy atom types Z>Si present          yes

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

   7 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   9 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
   6 ALERT type 4 Improvement, methodology, query or suggestion

Copyright © International Union of Crystallography
IUCr Webmaster