Acta Cryst. (2003). E59, m926-m928  [ doi:10.1107/S1600536803019846 ]

Triaqua(4-hydroxypyridine-2,6-dicarboxylato-³N,O,O')zinc(II)-acetonitrile-water(1/0.25/1)

G.-W. Zhou, G.-C. Guo, B. Liu, M.-S. Wang, L.-Z. Cai, G.-H. Guo and J.-S. Huang

Online 18 September 2003

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean (C-C) = 0.002 Å
• H-atom completeness 38%
• Disorder in solvent or counterion
• R factor = 0.052
• wR factor = 0.154
• Data-to-parameter ratio = 11.1

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT430_ALERT_2_B Short Inter D...A Contact  O1W    ..  N22      =       2.68 Ang.  
PLAT430_ALERT_2_B Short Inter D...A Contact  O1W    ..  O12      =       2.72 Ang.  
PLAT430_ALERT_2_B Short Inter D...A Contact  O2W    ..  O13      =       2.66 Ang.  
PLAT430_ALERT_2_B Short Inter D...A Contact  O2W    ..  N22      =       2.74 Ang.  
PLAT430_ALERT_2_B Short Inter D...A Contact  O2W    ..  O14      =       2.83 Ang.  
PLAT430_ALERT_2_B Short Inter D...A Contact  O3W    ..  O12      =       2.82 Ang.  

Alert level C
CHEMW03_ALERT_2_C The ratio of given/expected molecular weight as
            calculated from the _atom_site* data lies outside
            the range 0.99 <> 1.01
           From the CIF: _cell_formula_units_Z                    8
           From the CIF: _chemical_formula_weight           327.79
           TEST: Calculate formula weight from _atom_site_*
           atom     mass    num     sum
           C        12.01    7.50   90.08
           H         1.01    4.00    4.03
           N        14.01    1.25   17.51
           O        16.00    9.00  143.99
           Zn       65.39    1.00   65.39
           Calculated formula weight              321.00
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 ....          ?
PLAT043_ALERT_1_C Check Reported Molecular Weight ................     327.79       
PLAT044_ALERT_1_C Calculated and Reported Dx Differ ..............          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.25 Ratio 
PLAT063_ALERT_3_C Crystal Probably too Large for Beam Size .......       0.64 mm    
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT076_ALERT_1_C Occupancy       0.50 less than 1.0 for Sp.pos  .        C21       
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       3.14 Ratio 
PLAT244_ALERT_4_C Low Solvent  U(eq) as Compared to Neighbors ....        C21     
PLAT250_ALERT_2_C Large U3/U1 ratio for average U(i,j) tensor ....       2.15       
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      25.00 Perc. 

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:C7.5 H10.75 N1.25 O9 Zn1
            Atom count from the _atom_site data:  C7.5 H4 N1.25 O9 Zn1
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    8
           From the CIF: _chemical_formula_sum  C7.50 H10.75 N1.25 O9 Zn
           TEST: Compare cell contents of formula and atom_site data
 
           atom    Z*formula  cif sites diff
           C         60.00     60.00    0.00
           H         86.00     32.00   54.00
           N         10.00     10.00    0.00
           O         72.00     72.00    0.00
           Zn         8.00      8.00    0.00

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

   9 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  10 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
   3 ALERT type 4 Improvement, methodology, query or suggestion

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