(IUCr) Crystallography Journals Online checkcif report

Acta Cryst. (2005). E61, i94-i95 [ doi:10.1107/S1600536805012857 ]

Praseodymium triiodide nonahydrate

T. Timofte, A. Babai, G. Meyer and A.-V. Mudring

Online 7 May 2005

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (r-O) = 0.007 Å
H-atom completeness 1%
R factor = 0.050
wR factor = 0.136
Data-to-parameter ratio = 24.8

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.92

Author Response: A missing cusp of data due to datacollection by rotation around the spindle axis only (IPDS-I). It was impossible to achieve substantial improvement by remount the crystal as it has to be kept under mother liquid and always adopted a preferred orientation.



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                    2
           From the CIF: _chemical_formula_weight           683.75
           TEST: Calculate formula weight from _atom_site_*
           atom     mass    num     sum
           H         1.01    0.00    0.00
           O        16.00    9.00  143.99
           I       126.90    3.00  380.71
           Pr      140.91    1.00  140.91
           Calculated formula weight              665.61
CRYSC01_ALERT_1_C The word below has not been recognised as a standard
            identifier.
            to
REFLT03_ALERT_3_C  Reflection count < 95% complete
           From the CIF: _diffrn_reflns_theta_max           27.72
           From the CIF: _diffrn_reflns_theta_full          27.72
           From the CIF: _reflns_number_total               1016
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         1108
           Completeness (_total/calc)             91.70%
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT043_ALERT_1_C Check Reported Molecular Weight ................     683.75       
PLAT044_ALERT_1_C Calculated and Reported Dx Differ ..............          ?
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         Pr     
PLAT431_ALERT_2_C Short Inter HL..A Contact  I1     ..  O1      ..       3.45 Ang.  
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          3       
              I                                                                 

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:H18 I3 O9 Pr1
            Atom count from the _atom_site data:  I3 O9 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  H18 I3 O9 Pr
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           H         36.00      0.00   36.00
           I          6.00      6.00    0.00
           O         18.00     18.00    0.00
           Pr         2.00      2.00    0.00

   1 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
  10 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
   4 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion