(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2006). E62, m2904-m2905 [ doi:10.1107/S1600536806040815 ]

Tetraaquabis(4-formylbenzoato-O)nickel(II) tetrahydrate

Z.-P. Deng, S. Gao and S. W. Ng

Online 13 October 2006

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.003 Å
R factor = 0.028
wR factor = 0.080
Data-to-parameter ratio = 13.9

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT417_ALERT_2_B Short Inter D-H..H-D       H22    ..  H31     ..       2.09 Ang. 

Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Ni1    -   O1W     ..       7.42 su   
PLAT731_ALERT_1_C Bond    Calc     0.85(2), Rep    0.845(9) ......       2.22 su-Ra
              O1W  -H12     1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     0.85(2), Rep    0.855(9) ......       2.22 su-Ra
              O2W  -H21     1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     0.84(2), Rep    0.841(9) ......       2.22 su-Ra
              O2W  -H22     1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     0.83(3), Rep   0.836(10) ......       3.00 su-Ra
              O3W  -H31     1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     0.84(2), Rep    0.844(9) ......       2.22 su-Ra
              O4W  -H42     1.555   1.555                                      
PLAT735_ALERT_1_C D-H     Calc     0.83(3), Rep   0.840(10) ......       3.00 su-Ra
              O3W  -H31     1.555   1.555                                      
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2      
              H2 O                                                             

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:   C16 H26 Ni1 O14
            Atom count from _chemical_formula_moiety:C160 H108 Ni20 O684
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    

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

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