(IUCr) Crystallography Journals Online checkcif report

Acta Cryst. (2005). E61, i262-i264 [ doi:10.1107/S1600536805035737 ]

Hexaaqua[-di--oxo-bis(hydroxodioxoiodate)]dieuropium(III) bis(perchlorate) dihydrate

A. Fischer

Online 5 November 2005

Key indicators

Single-crystal X-ray study
T = 299 K
Mean (l-O) = 0.005 Å
H-atom completeness 12%
R factor = 0.031
wR factor = 0.077
Data-to-parameter ratio = 22.1

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O13

Author Response: No H atoms could be located on the water of crystallization. (On all water molecules in the structure, to be accurate ...)


Alert level B
PLAT430_ALERT_2_B Short Inter D...A Contact  O1     ..  O13     ..       2.83 Ang.  
PLAT430_ALERT_2_B Short Inter D...A Contact  O2     ..  O9      ..       2.83 Ang.  
PLAT430_ALERT_2_B Short Inter D...A Contact  O4     ..  O10     ..       2.84 Ang.  

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                    4
           From the CIF: _chemical_formula_weight           531.38
           TEST: Calculate formula weight from _atom_site_*
           atom     mass    num     sum
           Cl       35.45    1.00   35.45
           Eu      151.96    1.00  151.96
           I       126.90    1.00  126.90
           O        16.00   13.00  207.99
           H         1.01    1.00    1.01
           Calculated formula weight              523.31
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT043_ALERT_1_C Check Reported Molecular Weight ................     531.38       
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    O     Ueq(max)/Ueq(min) ...       3.47 Ratio 
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         Cl     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.28       

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:H9 Cl1 Eu1 I1 O13
            Atom count from the _atom_site data:  H1 Cl1 Eu1 I1 O13
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  Cl Eu H9 I O13
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           Cl         4.00      4.00    0.00
           Eu         4.00      4.00    0.00
           H         36.00      4.00   32.00
           I          4.00      4.00    0.00
           O         52.00     52.00    0.00

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

   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
   0 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion