Acta Cryst. (2003). E59, m955-m956  [ doi:10.1107/S1600536803020877 ]

cis-Bis(3,5-di-tert-butyl-2-hydroxybenzoato-²O,O')bis(ethanol)zinc(II)

J. Mizuguchi

Online 30 September 2003

Key indicators

• Single-crystal X-ray study
• T = 93 K
• Mean (C-C) = 0.004 Å
• H-atom completeness 97%
• R factor = 0.042
• wR factor = 0.126
• Data-to-parameter ratio = 15.8

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.93       

Alert level B
PLAT430_ALERT_2_B Short Inter D...A Contact  O1     ..  O4       =       2.62 Ang.  

Alert level C
REFLT03_ALERT_3_C  Reflection count < 95% complete
           From the CIF: _diffrn_reflns_theta_max           68.22
           From the CIF: _diffrn_reflns_theta_full           0.00
           From the CIF: _reflns_number_total               3054
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         3301
           Completeness (_total/calc)             92.52%
PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low ....       0.93       
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT250_ALERT_2_C Large U3/U1 ratio for average U(i,j) tensor ....       2.29       
PLAT301_ALERT_3_C Main Residue  Disorder .........................       9.00 Perc. 

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:C34 H54 O8 Zn1
            Atom count from the _atom_site data:  C34 H52 O8 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  C34 H54 O8 Zn
           TEST: Compare cell contents of formula and atom_site data
 
           atom    Z*formula  cif sites diff
           C        136.00    136.00    0.00
           H        216.00    208.00    8.00
           O         32.00     32.00    0.00
           Zn         4.00      4.00    0.00
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
           From the CIF: _diffrn_reflns_theta_max           68.22
           From the CIF: _reflns_number_total               3054
           From the CIF: _diffrn_reflns_limit_ max hkl   40.   13.    9.
           From the CIF: _diffrn_reflns_limit_ min hkl  -40.  -13.   -9.
           TEST1: Expected hkl limits for theta max
           Calculated maximum hkl   40.   13.   11.
           Calculated minimum hkl  -40.  -13.  -11.

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

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

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