Acta Cryst. (2003). E59, m852-m854  [ doi:10.1107/S1600536803019330 ]

catena-(Bis(₂-1,3-bis(4-pyridyl)propane-N,N')-diaqua-cobalt(II)) dinitrate 1,3-bis(4-pyridyl)propane monohydrate

K. J. Nordell, J. D. Hammond and M. D. Smith

Online 11 September 2003

Key indicators

• Single-crystal X-ray study
• T = 294 K
• Mean (C-C) = 0.004 Å
• H-atom completeness 96%
• Disorder in solvent or counterion
• R factor = 0.047
• wR factor = 0.123
• Data-to-parameter ratio = 15.4

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT430_ALERT_2_B Short Inter D...A Contact  O4     ..  O9B      =       2.66 Ang.  

Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.629     0.909
            Tmin' and Tmax expected:      0.760     0.908
            RR' =      0.827
            Please check that your absorption correction is appropriate.
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.99       
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.82       
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT244_ALERT_4_C Low Solvent  U(eq) as Compared to Neighbors ....         N7     
PLAT244_ALERT_4_C Low Solvent  U(eq) as Compared to Neighbors ....         N8     
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      10.00 Perc. 
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....       >O9A     
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....       <O9B     
PLAT354_ALERT_3_C Short   O-H Bond (0.82A)   O2     -   H2WA     =       0.71 Ang.  
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          4       

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:C39 H48 Co1 N8 O9
            Atom count from the _atom_site data:  C39 H46 Co1 N8 O9
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  C39 H48 Co N8 O9
           TEST: Compare cell contents of formula and atom_site data
 
           atom    Z*formula  cif sites diff
           C         78.00     78.00    0.00
           H         96.00     92.00    4.00
           Co         2.00      2.00    0.00
           N         16.00     16.00    0.00
           O         18.00     18.00    0.00

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

   5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   4 ALERT type 2 Indicator that the structure model may be wrong or deficient
   4 ALERT type 3 Indicator that the structure quality may be low
   4 ALERT type 4 Improvement, methodology, query or suggestion

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