Acta Cryst. (2006). E62, m3420-m3422  [ doi:10.1107/S1600536806047672 ]

1,3-Propanediammonium triaqua(sulfato-O)bis(sulfato-²O,O')zirconate(IV)

Z.-W. Xu, Y.-L. Fu, S.-Q. Teng and S. W. Ng

Online 22 November 2006

Key indicators

• Single-crystal X-ray study
• T = 295 K
• Mean (N-C) = 0.007 Å
• Disorder in solvent or counterion
• R factor = 0.038
• wR factor = 0.122
• Data-to-parameter ratio = 13.6

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         S3     
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors for         C3     
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors for        C3'     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for         N2     
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      29.00 Perc.
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........         16      

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:   C3 H18 N2 O15 S3 Zr1
            Atom count from _chemical_formula_moiety:

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   7 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
   1 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
   5 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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