(IUCr) Crystallography Journals Online checkcif report

Acta Cryst. (2006). E62, i169-i172 [ doi:10.1107/S1600536806025207 ]

Ammonium neodymium(III) bis[sulfate(VI)] tetrahydrate

A. Trzesowska and R. Kruszynski

Online 12 July 2006

Key indicators

Single-crystal X-ray study
T = 291 K
Mean (S-O) = 0.003 Å
R factor = 0.024
wR factor = 0.058
Data-to-parameter ratio = 22.1

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       2.63 Ratio 
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        O21     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        O22     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Nd1     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         S2     

Alert level G
FORMU01_ALERT_1_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and _chemical_formula_moiety. This is
            usually due to the moiety formula being in the wrong format.
            Atom count from _chemical_formula_sum:   H12 N1 Nd1 O12 S2
            Atom count from _chemical_formula_moiety:H16 N2 Nd1 O12 S2

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

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   5 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