(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2004). E60, m121-m122 [ doi:10.1107/S1600536803028988 ]

cis-Diaquabis(ethylenediamine)nickel(II) benzene-1,4-dicarboxylate monohydrate

K.-B. Shiu, C.-H. Yen, F.-L. Liao and S.-L. Wang

Online 24 December 2003

Key indicators

Single-crystal X-ray study
T = 295 K
Mean (C-C) = 0.002 Å
R factor = 0.033
wR factor = 0.097
Data-to-parameter ratio = 20.6

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT165_ALERT_3_C Nr. of Status R Flagged Non-Hydrogen Atoms .....          1       
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Ni1    -   O1       =       6.76 su    
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Ni1    -   N1       =       7.54 su    
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Ni1    -   N2       =       5.01 su    
PLAT250_ALERT_2_C Large U3/U1 ratio for average U(i,j) tensor ....       2.84       
PLAT751_ALERT_4_C Bond    Calc     2.09650, Rep  2.0965(11) ......  Senseless su    
              NI1  -N2      1.555   1.555                                       
PLAT751_ALERT_4_C Bond    Calc     2.09650, Rep  2.0965(11) ......  Senseless su    
              NI1  -N2      1.555   2.656                                       
PLAT751_ALERT_4_C Bond    Calc     1.47733, Rep    1.477(2) ......  Senseless su    
              N2   -C2      1.555   1.555                                       
PLAT752_ALERT_4_C Angle   Calc       94.69, Rep    94.69(4) ......  Senseless su    
              N2   -NI1  -N1      1.555   1.555   1.555                         
PLAT752_ALERT_4_C Angle   Calc      167.68, Rep   167.68(4) ......  Senseless su    
              N2   -NI1  -O1      1.555   1.555   1.555                         
PLAT752_ALERT_4_C Angle   Calc      107.82, Rep   107.82(9) ......  Senseless su    
              C2   -N2   -NI1     1.555   1.555   1.555                         
PLAT757_ALERT_4_C D...A   Calc     3.00307, Rep    3.003(2) ......  Senseless su    
              N2   -O4      1.555   1.555                                       
PLAT757_ALERT_4_C D...A   Calc     2.91901, Rep    2.919(3) ......  Senseless su    
              N2   -O2      1.555   5.667                                       

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:   C12 H26 N4 Ni1 O7
            Atom count from _chemical_formula_moiety:C12 H26 N4 Ni1 O9

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
  14 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
   4 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
   8 ALERT type 4 Improvement, methodology, query or suggestion