Acta Cryst. (2006). E62, m615-m616  [ doi:10.1107/S1600536806006507 ]

Bis(thiocyanato-N)bis(2,2'-thiodipyridine-²N,N')nickel(II) monohydrate

Q.-H. Zhao, X.-M. Mu, M.-S. Zhang and R.-B. Fang

Online 24 February 2006

Key indicators

• Single-crystal X-ray study
• T = 289 K
• Mean (C-C) = 0.004 Å
• H-atom completeness 89%
• Disorder in solvent or counterion
• R factor = 0.039
• wR factor = 0.105
• Data-to-parameter ratio = 18.0

checkCIF/PLATON results

No syntax errors found




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)...          ?
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C21     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C22     
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      50.00 Perc. 
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....      <O1W'     
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          1       

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:C22 H18 N6 Ni1 O1 S4
            Atom count from the _atom_site data:  C22 H16 N6 Ni1 O1 S4
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    4
           From the CIF: _chemical_formula_sum  C22 H18 N6 Ni O S4
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C         88.00     88.00    0.00
           H         72.00     64.00    8.00
           N         24.00     24.00    0.00
           Ni         4.00      4.00    0.00
           O          4.00      4.00    0.00
           S         16.00     16.00    0.00

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   8 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
   2 ALERT type 4 Improvement, methodology, query or suggestion

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