(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]
Acta Cryst. (2004). E60, m140-m141 [ doi:10.1107/S1600536803029234 ]
catena-Poly[[diaquazinc(II)--benzene-1,3-dioxyacetate] dihydrate]

S. Gao, J.-R. Li, J.-W. Liu and L.-H. Huo

Online 10 January 2004
Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.009 Å
H-atom completeness 51%
R factor = 0.038
wR factor = 0.093
Data-to-parameter ratio = 9.2
checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O3W     
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O4W     

Alert level B
PLAT430_ALERT_2_B Short Inter D...A Contact  O1W    ..  O4W      =       2.68 Ang.  
PLAT430_ALERT_2_B Short Inter D...A Contact  O2W    ..  O3W      =       2.64 Ang.  

Alert level C
CHEMW03_ALERT_2_C The ratio of given/expected molecular weight as
            calculated from the _atom_site* data lies outside
            the range 0.99 <> 1.01
           From the CIF: _cell_formula_units_Z                    4
           From the CIF: _chemical_formula_weight           361.60
           TEST: Calculate formula weight from _atom_site_*
           atom     mass    num     sum
           C        12.01   10.00  120.11
           H         1.01    8.00    8.06
           O        16.00   10.00  159.99
           Zn       65.39    1.00   65.39
           Calculated formula weight              353.55
REFNR01_ALERT_3_C  Ratio of reflections to parameters is < 10 for a
            non-centrosymmetric structure, where ZMAX > 18
            sine(theta)/lambda                0.6492
            Proportion of unique data used    0.9203
            Ratio reflections to parameters   9.1737
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT043_ALERT_1_C Check Reported Molecular Weight ................     361.60       
PLAT044_ALERT_1_C Calculated and Reported Dx Differ ..............          ?
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       3.69       
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....         O3     
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....         O4     
PLAT250_ALERT_2_C Large U3/U1 ratio for average U(i,j) tensor ....       2.18       
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          9       
PLAT430_ALERT_2_C Short Inter D...A Contact  O3W    ..  O6       =       2.87 Ang.  
PLAT430_ALERT_2_C Short Inter D...A Contact  O4W    ..  O6       =       2.85 Ang.  
PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............          !
PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............          !
PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............          !
PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............          !
PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............          !
PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............          !

Alert level G
FORMU01_ALERT_2_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and the formula from the _atom_site* data.
            Atom count from _chemical_formula_sum:C10 H16 O10 Zn1
            Atom count from the _atom_site data:  C10 H8 O10 Zn1
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional?
           From the CIF: _cell_formula_units_Z    4
           From the CIF: _chemical_formula_sum  C10 H16 O10 Zn
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C         40.00     40.00    0.00
           H         64.00     32.00   32.00
           O         40.00     40.00    0.00
           Zn         4.00      4.00    0.00
REFLT03_ALERT_4_G  WARNING: Large fraction of Friedel related reflns may
                     be needed to determine absolute structure
           From the CIF: _diffrn_reflns_theta_max           27.48
           From the CIF: _reflns_number_total               1894
           Count of symmetry unique reflns         1749
           Completeness (_total/calc)            108.29%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       145
           Fraction of Friedel pairs measured     0.083
           Are heavy atom types Z>Si present          yes

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

   7 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  12 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 ALERT type 3 Indicator that the structure quality may be low
   7 ALERT type 4 Improvement, methodology, query or suggestion