(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2003). E59, m859-m860 [ doi:10.1107/S1600536803019433 ]

Polymeric diaqua-8-hydroxyquinolinyl-5-sulfonatozinc(II)

H.-Y. Rao, J. Tao and S. W. Ng

Online 11 September 2003

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.004 Å
R factor = 0.032
wR factor = 0.085
Data-to-parameter ratio = 13.1

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.99       
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT164_ALERT_4_C Nr. of Refined C-H H-Atoms in Heavy-At Struct...          5       
PLAT702_ALERT_1_C Angle   Calc    76.02(7), Rep   76.10(10), Dev..       1.14 Sigma 
              O1   -ZN1  -O1      1.555   1.555   5.666                         
PLAT702_ALERT_1_C Angle   Calc   103.98(7), Rep  103.90(10), Dev..       1.14 Sigma 
              ZN1  -O1   -ZN1     5.666   1.555   1.555                         
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          5     
            O2W -ZN1 -O1  -ZN1   127.80  0.60   1.555   1.555   1.555   5.666   
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          4       
PLAT731_ALERT_1_C Bond    Calc     0.85(3), Rep   0.840(10) ......       3.00 su-Rat
              O2W  -H2W1    1.555   1.555                                       
PLAT731_ALERT_1_C Bond    Calc     0.94(3), Rep   0.940(10) ......       3.00 su-Rat
              C2   -H2      1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.85(3), Rep   0.840(10) ......       3.00 su-Rat
              O2W  -H2W1    1.555   1.555                                       
PLAT736_ALERT_1_C H...A   Calc     1.86(3), Rep   1.860(10) ......       3.00 su-Rat
              H2W1 -O4      1.555   4.656                                       

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:   C9 H9 N1 O6 S1 Zn1
            Atom count from _chemical_formula_moiety:C9 H9 N1 O6 Zn1

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

   8 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
   1 ALERT type 3 Indicator that the structure quality may be low
   4 ALERT type 4 Improvement, methodology, query or suggestion