(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, m1542-m1544 [ doi:10.1107/S1600536805021045 ]

Tetra-n-butylammonium di--hydroxo-bis[dinitratodioxouranate(VI)]

A. Fischer and G. Palladino

Online 13 July 2005

Key indicators

Single-crystal X-ray study
T = 299 K
Mean (C-C) = 0.015 Å
H-atom completeness 98%
R factor = 0.052
wR factor = 0.101
Data-to-parameter ratio = 20.7

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 ............       2.00 Ratio 
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         C2     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O3     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         U1     
PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         15       
PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) .       1.13 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:C32 H74 N6 O18 U2
            Atom count from the _atom_site data:  C32 H72 N6 O18 U2
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  C32 H74 N6 O18 U2
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C         64.00     64.00    0.00
           H        148.00    144.00    4.00
           N         12.00     12.00    0.00
           O         36.00     36.00    0.00
           U          4.00      4.00    0.00

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   8 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
   4 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion