Acta Cryst. (2009). E65, m737  [ doi:10.1107/S1600536809020364 ]

{2,2-Bis[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]propane}bis(N,N-dimethylformamide)copper(II) bis(hexafluoridoantimonate)

J. Rehbein, M. Schürmann, H. Preut and M. Hiersemann

Online 6 June 2009

Key indicators

• Single-crystal X-ray study
• T = 173 K
• Mean (C-C) = 0.009 Å
• R factor = 0.038
• wR factor = 0.048
• Data-to-parameter ratio = 15.3

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT220_ALERT_2_A Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       5.68 Ratio

PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       6.63 Ratio

Alert level B
PLAT201_ALERT_2_B Isotropic non-H Atoms in Main Residue(s) .......          4      
PLAT220_ALERT_2_B Large Non-Solvent    N     Ueq(max)/Ueq(min) ...       4.18 Ratio

PLAT230_ALERT_2_B Hirshfeld Test Diff for    O11    --  C21     ..       7.18 su   

Alert level C
PLAT213_ALERT_2_C Atom O11     has ADP max/min Ratio .............       3.60 prola
PLAT213_ALERT_2_C Atom C6      has ADP max/min Ratio .............       3.50 prola
PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...          9      
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbours of        Sb1     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbours of        Sb2     

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      0.918
            Tmax scaled      0.918 Tmin scaled      0.741
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           25.50
           From the CIF: _reflns_number_total               6226
           Count of symmetry unique reflns         3537
           Completeness (_total/calc)            176.02%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      2689
           Fraction of Friedel pairs measured     0.760
           Are heavy atom types Z>Si present        yes
PLAT062_ALERT_4_G Rescale T(min) & T(max) by .....................       0.92      
PLAT791_ALERT_4_G The Model has Chirality at C1      (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C7      (Verify) ....          S      

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

   0 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
   3 ALERT type 3 Indicator that the structure quality may be low
   6 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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