Acta Cryst. (2011). E67, m1091  [ doi:10.1107/S1600536811027437 ]

Hexachloridobis{₂-2-(piperazin-1-yl)-N-[1-(2-pyridyl)ethylidene]ethanamine}trizinc dihydrate

N. Suleiman Gwaram, H. Khaledi and H. Mohd Ali

Online 13 July 2011

Key indicators

• Single-crystal X-ray study
• T = 100 K
• Mean (C-C) = 0.007 Å
• H-atom completeness 91%
• Disorder in solvent or counterion
• R factor = 0.046
• wR factor = 0.127
• Data-to-parameter ratio = 18.5

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......         O1     

PLAT430_ALERT_2_A Short Inter D...A Contact  O2'    ..  O2'     ..       2.21 Ang. 

Alert level C
PLAT041_ALERT_1_C Calc. and Reported SumFormula    Strings  Differ          ?
PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings  Differ          ?
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....        >O2     
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....       <O2'     
PLAT341_ALERT_3_C Low Bond Precision on  C-C Bonds ...............     0.0068 Ang  
PLAT431_ALERT_2_C Short Inter HL..A Contact  Cl3    ..  O2'     ..       3.01 Ang. 
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          3      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600         18      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600         10      
PLAT918_ALERT_3_C Reflection(s) # with I(obs) much smaller I(calc)          1      

Alert level G
FORMU01_ALERT_1_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and _chemical_formula_moiety. This is
            usually due to the moiety formula being in the wrong format.
            Atom count from _chemical_formula_sum:   C26 H44 Cl6 N8 O2 Zn3
            Atom count from _chemical_formula_moiety:
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:C26 H44 Cl6 N8 O2 Zn3
            Atom count from the _atom_site data:  C26 H40 Cl6 N8 O2 Zn3
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  C26 H44 Cl6 N8 O2 Zn3
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C         52.00     52.00    0.00
           H         88.00     80.00    8.00
           Cl        12.00     12.00    0.00
           N         16.00     16.00    0.00
           O          4.00      4.00    0.00
           Zn         6.00      6.00    0.00
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite          4      
PLAT003_ALERT_2_G Number of Uiso or Uij Restrained Atom Sites ....          1      
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.       5.66      
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal ..........    0.00200 Deg. 
PLAT180_ALERT_4_G Check Cell Rounding: # of Values Ending with 0 =          3      
PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ...................         50 Perc.
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          8      

   2 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
  11 ALERT level C = Check. Ensure it is not caused by an omission or oversight
  12 ALERT level G = General information/check it is not something unexpected

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

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