Acta Cryst. (2006). E62, m3014-m3015  [ doi:10.1107/S1600536806042413 ]

catena-Poly[[dodecaaqua(₃-benzene-1,3,5-tricarboxylato)dinickel(II)zinc(II)]--benzene-1,3,5-tricarboxylato]

S. Liang, H. Wang, Z. Wang and J.-Y. Han

Online 25 October 2006

Key indicators

• Single-crystal X-ray study
• T = 113 K
• Mean (C-C) = 0.004 Å
• R factor = 0.025
• wR factor = 0.054
• Data-to-parameter ratio = 16.6

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.99      
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       2.89 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.00 Ratio
PLAT417_ALERT_2_C Short Inter D-H..H-D       H10B   ..  H12A    ..       2.14 Ang. 
PLAT480_ALERT_4_C Long H...A H-Bond Reported H7B    ..  O3      ..       2.64 Ang. 
PLAT480_ALERT_4_C Long H...A H-Bond Reported H12A   ..  O7      ..       2.64 Ang. 
PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) .       1.21 Ratio
PLAT850_ALERT_2_C Check Flack Parameter Exact Value 0.00 and su ..       0.01      

Alert level G
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           28.68
           From the CIF: _reflns_number_total               3463
           Count of symmetry unique reflns         1819
           Completeness (_total/calc)            190.38%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1644
           Fraction of Friedel pairs measured     0.904
           Are heavy atom types Z>Si present        yes

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

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

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