Acta Cryst. (2004). E60, m1558-m1561  [ doi:10.1107/S1600536804023943 ]

trans-Bis(1H-benzimidazol-2-ylmethyl-N³ diethyl phosphate)dichloropalladium(II) monohydrate

L. Checinska, M. Malecka, J. Ochocki and U. Kalinowska

Online 9 October 2004

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean (C-C) = 0.009 Å
Some non-H atoms missing
• R factor = 0.046
• wR factor = 0.120
• Data-to-parameter ratio = 17.5

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT242_ALERT_2_B Check Low    U(eq) as Compared to Neighbors  for         Pd     

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                    1
           From the CIF: _chemical_formula_weight           763.81
           TEST: Calculate formula weight from _atom_site_*
           atom     mass    num     sum
           C        12.01   24.00  288.26
           H         1.01   34.00   34.27
           Cl       35.45    2.00   70.91
           N        14.01    4.00   56.03
           O        16.00    8.00  127.99
           P        30.97    2.00   61.95
           Pd      106.42    1.00  106.42
           Calculated formula weight              745.83
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         41 Perc. 
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT043_ALERT_1_C Check Reported Molecular Weight ................     763.81       
PLAT044_ALERT_1_C Calculated and Reported Dx Differ ..............          ?
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.74 Ratio 
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors  for         C1     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors  for          P     
PLAT301_ALERT_3_C Main Residue  Disorder .........................      16.00 Perc. 
PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          9       
PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of .      39.00 A   3  

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:C24 H36 Cl2 N4 O9 P2 Pd1
            Atom count from the _atom_site data:  C24 H34 Cl2 N4 O8 P2 Pd1
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G ALERT: Large difference may be due to a
            symmetry error - see SYMMG tests
           From the CIF: _cell_formula_units_Z    1
           From the CIF: _chemical_formula_sum  C24 H36 Cl2 N4 O9 P2 Pd
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C         24.00     24.00    0.00
           H         36.00     34.00    2.00
           Cl         2.00      2.00    0.00
           N          4.00      4.00    0.00
           O          9.00      8.00    1.00
           P          2.00      2.00    0.00
           Pd         1.00      1.00    0.00

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

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

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