(IUCr) Crystallography Journals Online checkcif report

Acta Cryst. (2005). E61, i280-i281 [ doi:10.1107/S1600536805038055 ]

Tricaesium tetraselenidoarsenate(V) monohydrate

T. Van Almsick and W. S. Sheldrick

Online 23 November 2005

Key indicators

Single-crystal X-ray study
T = 292 K
Mean (e-As) = 0.004 Å
H-atom completeness 1%
R factor = 0.068
wR factor = 0.201
Data-to-parameter ratio = 27.7

checkCIF/PLATON results

No syntax errors found



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

Author Response: The water H atoms could not be located in the final difference synthesis and were not, therefore, included in the refinement.


Alert level C
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?

Author Response: The water H atoms could not be located in the final difference synthesis and were not, therefore, included in the refinement.

PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?

Author Response: The water H atoms could not be located in the final difference synthesis and were not, therefore, included in the refinement.

PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?

Author Response: The water H atoms could not be located in the final difference synthesis and were not, therefore, included in the refinement.


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:H2 As1 Cs3 O1 Se4
            Atom count from the _atom_site data:  As1 Cs3 O1 Se4
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  As Cs3 H2 O Se4
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           As         4.00      4.00    0.00
           Cs        12.00     12.00    0.00
           H          8.00      0.00    8.00
           O          4.00      4.00    0.00
           Se        16.00     16.00    0.00

   1 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   3 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
   2 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