Acta Cryst. (2008). E64, m794  [ doi:10.1107/S1600536808013251 ]

catena-Poly[[tetraaquazinc(II)]--1,3,4-thiadiazol-2,5-diyldithiodiacetato-²O:O']

Y.-H. Yu, C. He, G.-F. Hou, J.-S. Gao and H.-K. Zhang

Online 10 May 2008

Key indicators

• Single-crystal X-ray study
• T = 291 K
• Mean (C-C) = 0.003 Å
• R factor = 0.021
• wR factor = 0.047
• Data-to-parameter ratio = 15.3

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.97      
PLAT480_ALERT_4_C Long H...A H-Bond Reported H9     ..  O1      ..       2.61 Ang. 

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:   C6 H12 N2 O8 S3 Zn1
            Atom count from _chemical_formula_moiety:
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           27.48
           From the CIF: _reflns_number_total               2774
           Count of symmetry unique reflns         1623
           Completeness (_total/calc)            170.92%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1151
           Fraction of Friedel pairs measured     0.709
           Are heavy atom types Z>Si present        yes

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

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 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
   3 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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