Acta Cryst. (2006). E62, m3418-m3419  [ doi:10.1107/S1600536806047982 ]

catena-Poly[[[tetraaquacobalt(III)]--1H-imidazole-1,3-diyldiacetato-²O:O'] chloride hydroxide dihydrate]

X.-F. Zhang, S. Gao, L.-H. Huo and S. W. Ng

Online 22 November 2006

Key indicators

• Single-crystal X-ray study
• T = 295 K
• Mean (C-C) = 0.008 Å
• H-atom completeness 96%
• Disorder in solvent or counterion
• R factor = 0.072
• wR factor = 0.201
• Data-to-parameter ratio = 14.4

checkCIF/PLATON results

No syntax errors found




Alert level B
ABSTM02_ALERT_3_B  The ratio of expected to reported Tmax/Tmin(RR') is < 0.75
            Tmin and Tmax reported:      0.393     0.801
            Tmin(prime) and Tmax expected:      0.638     0.792
            RR(prime) =      0.609
            Please check that your absorption correction is appropriate.
PLAT061_ALERT_3_B Tmax/Tmin Range Test RR' too Large .............       0.60      
PLAT731_ALERT_1_B Bond    Calc     0.85(7), Rep   0.850(10) ......       7.00 su-Ra
              O4W  -H4W1    1.555   1.555                                      
PLAT731_ALERT_1_B Bond    Calc     0.86(7), Rep   0.850(10) ......       7.00 su-Ra
              O4W  -H4W2    1.555   1.555                                      
PLAT732_ALERT_1_B Angle   Calc      109(8), Rep   109.3(18) ......       4.44 su-Ra
              H4W1 -O4W  -H4W2    1.555   1.555   1.555                        
PLAT735_ALERT_1_B D-H     Calc     0.85(7), Rep   0.850(10) ......       7.00 su-Ra
              O4W  -H5#     1.555   1.555                                      
PLAT735_ALERT_1_B D-H     Calc     0.86(7), Rep   0.850(10) ......       7.00 su-Ra
              O4W  -H6#     1.555   1.555                                      

Alert level C
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      33.00 Perc.
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          8      
PLAT417_ALERT_2_C Short Inter D-H..H-D       H1W1   ..  H4W2    ..       2.12 Ang. 
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          5     
            O3W -CO1 -O1  -C1     58.10  1.70   1.555   1.555   1.555   1.555  
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          6      
PLAT731_ALERT_1_C Bond    Calc     0.85(3), Rep   0.850(10) ......       3.00 su-Ra
              O2W  -H2W1    1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     0.85(3), Rep   0.850(10) ......       3.00 su-Ra
              O3W  -H3W1    1.555   1.555                                      
PLAT732_ALERT_1_C Angle   Calc      109(5), Rep   109.2(18) ......       2.78 su-Ra
              H3W1 -O3W  -H3W2    1.555   1.555   1.555                        
PLAT735_ALERT_1_C D-H     Calc     0.85(3), Rep   0.850(10) ......       3.00 su-Ra
              O3W  -H3#     1.555   1.555                                      

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:   C7 H20 Cl1 Co1 N2 O11
            Atom count from _chemical_formula_moiety:
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:C7 H20 Cl1 Co1 N2 O11
            Atom count from the _atom_site data:  C7 H19 Cl1 Co1 N2 O11
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    2
           From the CIF: _chemical_formula_sum  C7 H20 Cl Co N2 O11
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C         14.00     14.00    0.00
           H         40.00     38.00    2.00
           Cl         2.00      2.00    0.00
           Co         2.00      2.00    0.00
           N          4.00      4.00    0.00
           O         22.00     22.00    0.00

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

  16 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
   3 ALERT type 3 Indicator that the structure quality may be low
   3 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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