Acta Cryst. (2006). E62, m480-m482  [ doi:10.1107/S1600536806004491 ]

Poly[[aqua(₄-1,4-cyclohexanedicarboxylato)praseodymium(III)] hemihydrate]

G.-B. Che, C.-B. Liu, H. Liu and B. Liu

Online 10 February 2006

Key indicators

• Single-crystal X-ray study
• T = 292 K
• Mean (C-C) = 0.008 Å
• H-atom completeness 84%
• Disorder in solvent or counterion
• R factor = 0.036
• wR factor = 0.085
• Data-to-parameter ratio = 17.1

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 ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio 
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      50.00 Perc. 
PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) .       1.33 Ratio 

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:C12 H18 O7.5 Pr1
            Atom count from the _atom_site data:  C12 H15 O7.5 Pr1
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  C12 H18 O7.5 Pr
           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     30.00    6.00
           O         15.00     15.00    0.00
           Pr         2.00      2.00    0.00

   0 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
   1 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

Copyright © International Union of Crystallography
IUCr Webmaster