Acta Cryst. (2006). E62, m799-m800  [ doi:10.1107/S1600536806008348 ]

Bis(3-ethoxy-4-hydroxybenzaldehyde thiosemicarbazonato-²S,N)nickel(II) monohydrate

L.-F. Jiang, Z.-X. Huang and J.-H. Chen

Online 15 March 2006

Key indicators

• Single-crystal X-ray study
• T = 294 K
• Mean (C-C) = 0.006 Å
• H-atom completeness 93%
• R factor = 0.053
• wR factor = 0.142
• Data-to-parameter ratio = 12.8

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......         O3     

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)...          ?
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.28       
PLAT420_ALERT_2_C D-H Without Acceptor       N1     -   H1B    ...          ?       

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:C20 H26 N6 Ni1 O5 S2
            Atom count from the _atom_site data:  C20 H24 N6 Ni1 O5 S2
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    1
           From the CIF: _chemical_formula_sum  C20 H26 N6 Ni O5 S2
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C         20.00     20.00    0.00
           H         26.00     24.00    2.00
           N          6.00      6.00    0.00
           Ni         1.00      1.00    0.00
           O          5.00      5.00    0.00
           S          2.00      2.00    0.00

   1 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   5 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
   0 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion

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