(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2003). E59, m921-m923 [ doi:10.1107/S1600536803019895 ]

On the number of uncoordinated water molecules in the open-framework coordination compound, bis(1,2,4,5-benzenetetracarboxylato)dihydroxytetraaquapentacobalt(II) x-hydrate, and the crystal structure of the isomorphous decahydrated zinc(II) analog

S.-Y. Yang, L.-S. Long, R.-B. Huang, L.-S. Zheng and S. W. Ng

Online 18 September 2003

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.009 Å
R factor = 0.062
wR factor = 0.129
Data-to-parameter ratio = 12.0

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT220_ALERT_2_B Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       4.17 Ratio 
PLAT417_ALERT_2_B Short Inter D-H..H-D       H3W2   ..  H6W1     =       2.07 Ang.  
PLAT420_ALERT_2_B D-H Without Acceptor       O2W    -   H2W2   ...          ?       
PLAT420_ALERT_2_B D-H Without Acceptor       O5W    -   H5W1   ...          ?       
PLAT420_ALERT_2_B D-H Without Acceptor       O6W    -   H6W1   ...          ?       

Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....         O7     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        Zn3     
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          9       
PLAT417_ALERT_2_C Short Inter D-H..H-D       H4W2   ..  H6W2     =       2.14 Ang.  
PLAT417_ALERT_2_C Short Inter D-H..H-D       H6W1   ..  H7W1     =       2.13 Ang.  
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........         14       
PLAT722_ALERT_1_C Angle   Calc      104.87, Rep      106.00, Dev.        1.13 Deg.  
              H6W1 -O6W  -H6W2    1.555   1.555   1.555                         

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:   C20 H34 O32 Zn5
            Atom count from _chemical_formula_moiety:

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

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   9 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
   2 ALERT type 4 Improvement, methodology, query or suggestion