(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2008). E64, m446 [ doi:10.1107/S1600536808003140 ]

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

Z.-P. Deng, S. Gao, L.-H. Huo and S. W. Ng

Online 6 February 2008

Key indicators

Single-crystal X-ray study
T = 295 K
Mean (C-C) = 0.002 Å
R factor = 0.027
wR factor = 0.080
Data-to-parameter ratio = 13.9

checkCIF/PLATON results

No syntax errors found




Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.666     0.832
            Tmin(prime) and Tmax expected:      0.766     0.826
            RR(prime) =      0.864
            Please check that your absorption correction is appropriate.
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.86      
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Co1    -   O1W     ..       5.84 su   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          1     
            O1  -CO1 -O1  -C8      0.00  0.00   2.666   1.555   1.555   1.555  
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          8      
PLAT731_ALERT_1_C Bond    Calc     0.85(2), Rep    0.844(9) ......       2.22 su-Ra
              O1W  -H1W2    1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     0.85(2), Rep    0.849(9) ......       2.22 su-Ra
              O2W  -H2W1    1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     0.85(2), Rep    0.848(9) ......       2.22 su-Ra
              O2W  -H2W2    1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     0.84(3), Rep   0.838(10) ......       3.00 su-Ra
              O3W  -H3W2    1.555   1.555                                      
PLAT735_ALERT_1_C D-H     Calc     0.84(3), Rep   0.840(10) ......       3.00 su-Ra
              O3W  -H6#     1.555   1.555                                      
PLAT736_ALERT_1_C H...A   Calc     1.97(3), Rep   1.970(10) ......       3.00 su-Ra
              H4#  -O4W     1.555   2.576                                      
PLAT736_ALERT_1_C H...A   Calc     2.19(3), Rep   2.190(10) ......       3.00 su-Ra
              H6#  -O1      1.555   1.565                                      
PLAT736_ALERT_1_C H...A   Calc     1.93(3), Rep   1.930(10) ......       3.00 su-Ra
              H7#  -O2      1.555   1.566                                      
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2      
              H2 O                                                             
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          3      
              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 Co1 O14
            Atom count from _chemical_formula_moiety:H8 O4
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         12      

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

  10 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   1 ALERT type 2 Indicator that the structure model may be wrong or deficient
   3 ALERT type 3 Indicator that the structure quality may be low
   4 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check