Acta Cryst. (2005). E61, m679-m681  [ doi:10.1107/S1600536805007397 ]

Bis[3,5-di-tert-butyl-2-hydroxybenzoato-O]bis(dimethyl sulfoxide-O)zinc(II)

T. Makino and J. Mizuguchi

Online 18 March 2005

Key indicators

• Single-crystal X-ray study
• T = 93 K
• Mean (C-C) = 0.018 Å
• Disorder in main residue
• R factor = 0.058
• wR factor = 0.170
• Data-to-parameter ratio = 15.4

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT026_ALERT_3_A Ratio Observed / Unique Reflections too Low ....         15 Perc. 

PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.88       

Alert level B
GOODF01_ALERT_2_B  The least squares goodness of fit parameter lies
            outside the range 0.60 <> 4.00
            Goodness of fit given =      0.472
REFLT03_ALERT_3_B  Reflection count < 90% complete (theta max?)
           From the CIF: _diffrn_reflns_theta_max           68.20
           From the CIF: _diffrn_reflns_theta_full          68.20
           From the CIF: _reflns_number_total               6152
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         7029
           Completeness (_total/calc)             87.52%
RINTA01_ALERT_3_B  The value of Rint is greater than 0.15
            Rint given   0.175
PLAT020_ALERT_3_B The value of Rint is greater than 0.10 .........       0.17       
PLAT022_ALERT_3_B Ratio Unique / Expected Reflections too Low ....       0.88       
PLAT201_ALERT_2_B Isotropic non-H Atoms in Main Residue(s) .......          7       
PLAT341_ALERT_3_B Low Bond Precision on C-C bonds (x 1000) Ang ...         18       

Alert level C
CHEMW01_ALERT_1_C  The difference between the given and expected weight for
            compound is greater 1 mass unit. Check that all hydrogen
            atoms have been taken into account.
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       1.20       
PLAT086_ALERT_2_C Unsatisfactory S Value (Too Low or Not Given) ..       0.47       
PLAT128_ALERT_4_C Non-standard setting of Space group P21/c   ....    P21/a         
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O3     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C1     
PLAT301_ALERT_3_C Main Residue  Disorder .........................      13.00 Perc. 
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C3     -   C4     ...       1.38 Ang.  
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........         19       

Alert level G
ABSTM02_ALERT_3_G  When printed, the submitted absorption T values will be
            replaced by the scaled T values. Since the ratio of scaled T's
            is identical to the ratio of reported T values, the scaling
            does not imply a change to the absorption corrections used in
            the study.
            Ratio of Tmax expected/reported      1.199
            Tmax scaled      0.956 Tmin scaled      0.743
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
           From the CIF: _diffrn_reflns_theta_max           68.20
           From the CIF: _reflns_number_total               6152
           From the CIF: _diffrn_reflns_limit_ max hkl   17.   15.   21.
           From the CIF: _diffrn_reflns_limit_ min hkl  -17.  -15.  -23.
           TEST1: Expected hkl limits for theta max
           Calculated maximum hkl   20.   15.   23.
           Calculated minimum hkl  -20.  -15.  -23.

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

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

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