Acta Cryst. (2009). E65, m1223  [ doi:10.1107/S1600536809036939 ]

Poly[[bis[₂-8-ethyl-5-oxo-2-(piperazin-1-yl)-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylato]zinc(II)] dihydrate]

W. Xu, D.-S. Zhu, X.-D. Song and Z. An

Online 19 September 2009

Key indicators

• Single-crystal X-ray study
• T = 295 K
• Mean (C-C) = 0.006 Å
• H-atom completeness 89%
• Disorder in solvent or counterion
• R factor = 0.057
• wR factor = 0.210
• Data-to-parameter ratio = 16.2

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       4.28 Ratio
PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.58 Ratio
PLAT430_ALERT_2_B Short Inter D...A Contact  O1W    ..  O2      ..       2.84 Ang. 
PLAT731_ALERT_1_B Bond    Calc     0.91(5), Rep   0.900(10) ......       5.00 su-Ra
              N5   -H5N     1.555   1.555                                      

Alert level C
CHEMW01_ALERT_1_C  The difference between the given and expected weight for
            compound is greater 1 mass unit. Check that all hydrogen
            atoms have been taken into account.
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C9     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.31      
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C9     -   C10    ...       1.41 Ang. 
PLAT430_ALERT_2_C Short Inter D...A Contact  O2     ..  O2W     ..       2.85 Ang. 
PLAT041_ALERT_1_C Calc. and Reported SumFormula    Strings  Differ          ?
PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings  Differ          ?
PLAT194_ALERT_1_C Missing _cell_measurement_reflns_used datum ....          ?
PLAT195_ALERT_1_C Missing _cell_measurement_theta_max   datum ....          ?
PLAT196_ALERT_1_C Missing _cell_measurement_theta_min   datum ....          ?
PLAT234_ALERT_4_C Large Hirshfeld Difference C9     --  C10     ..       0.16 Ang. 

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:C28 H36 N10 O8 Zn1
            Atom count from the _atom_site data:  C28 H32 N10 O8 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    2
           From the CIF: _chemical_formula_sum  C28 H36 N10 O8 Zn
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C         56.00     56.00    0.00
           H         72.00     64.00    8.00
           N         20.00     20.00    0.00
           O         16.00     16.00    0.00
           Zn         2.00      2.00    0.00
PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large..       0.13      
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          1      
PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ...................      50.00 Perc.
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          1     
            O1  -ZN1 -O1  -C1    -50.00  2.00   3.656   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          8     
            O3  -ZN1 -O3  -C3      7.00  0.00   3.656   1.555   1.555   1.555  

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

   9 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   8 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
   4 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

Copyright © International Union of Crystallography
IUCr Webmaster