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Acta Cryst. (2011). E67, o74-o75  [ doi:10.1107/S1600536810050385 ]

Bis[3[alpha],7[alpha],12[alpha]-tris(4-nitrobenzoyloxy)-5[beta]-cholan-24-yl] disulfide-ethyl acetate-n-hexane (4/4/1)

K. Brzezinski, A. M. Tomkiel, Z. Lotowski, J. Morzycki and Z. Dauter

Online 11 December 2010

Key indicators

checkCIF/PLATON results

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Alert level A
PLAT220_ALERT_2_A Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       5.26 Ratio
Author Response: The high Ueq(max)/Ueq(min) ratio occurs between the oxygen atoms of the nitro groups placed at the end of rather long substituents and the more stable atoms within the cholan moiety. 
PLAT221_ALERT_2_A Large Solvent/Anion  C     Ueq(max)/Ueq(min) ...       6.40 Ratio
Author Response: This high ratio of Ueq(max)/Ueq(min) involves C atoms within the partially disordered and fractionally occupied solvent moiety of n-hexane. 
PLAT150_ALERT_1_A Volume as Calculated Differs from that Given ...    1858.00 Ang-3
PLAT924_ALERT_1_A The Reported and Calculated Rho(min) Differ by .      47.30 eA-3 
PLAT925_ALERT_1_A The Reported and Calculated Rho(max) Differ by .     486.26 eA-3 
PLAT926_ALERT_1_A Reported and Calculated   R1 * 100.0 Differ by .     -85.49      
PLAT927_ALERT_1_A Reported and Calculated  wR2 * 100.0 Differ by .     -85.48      
PLAT928_ALERT_1_A Reported and Calculated    S value   Differ by .     -16.31      


Alert level B
DIFMX01_ALERT_2_B  The maximum difference density is > 0.1*ZMAX*1.00
            _refine_diff_density_max given =      1.775
            Test value =      1.600
PLAT148_ALERT_3_B su on the      b  - Axis is Too Large (x 1000) .         30 Ang. 
PLAT220_ALERT_2_B Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       4.19 Ratio
Author Response: The high Ueq(max)/Ueq(min) ratio occurs between the oxygen atoms of the nitro groups placed at the end of rather long substituents and the more stable atoms within the cholan moiety. 
PLAT913_ALERT_3_B Missing # of Very Strong Reflections in FCF ....        153      
PLAT919_ALERT_3_B Reflection # Likely Affected by the Beamstop ...          3      
PLAT934_ALERT_3_B Number of (Iobs-Icalc)/SigmaW .gt. 10 Outliers .         23      
PLAT223_ALERT_4_B Large Solvent/Anion  H     Ueq(max)/Ueq(min) ...       4.72 Ratio


Alert level C
DIFMX02_ALERT_1_C  The maximum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.96      
PLAT202_ALERT_3_C Isotropic non-H Atoms in Anion/Solvent .........          6      
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.06 Ratio
Author Response: The high Ueq(max)/Ueq(min) ratio occurs between the oxygen atoms of the nitro groups placed at the end of rather long substituents and the more stable atoms within the cholan moiety. 
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.49      
PLAT411_ALERT_2_C Short Inter H...H Contact  H56A1  ..  H7B1    ..       2.14 Ang. 
PLAT413_ALERT_2_C Short Inter XH3 .. XHn     H5B1   ..  H201B   ..       2.11 Ang. 
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          2      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600        483      
PLAT918_ALERT_3_C Reflection(s) # with I(obs) much smaller I(calc)         10      
PLAT041_ALERT_1_C Calc. and Reported SumFormula    Strings  Differ          ?
PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings  Differ          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio
PLAT151_ALERT_1_C No su (esd) Given on Volume ....................          ?
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of        C202     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of        O214     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of        C212     
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          3      
              C6 H14                                                           
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          5      
              C4 H8 O2                                                         
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          6      
              C4 H8 O2                                                         
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600        543      
PLAT950_ALERT_1_C Reported and Calculated Hmax Values Differ by ..          4      


Alert level G
  ABSMU_01  Radiation type not identified. Calculation of
            _exptl_absorpt_correction_mu not performed.
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
           From the CIF: _diffrn_reflns_theta_max           30.02
           From the CIF: _reflns_number_total              88841
           From the CIF: _diffrn_reflns_limit_ max hkl   34.   44.   52.
           From the CIF: _diffrn_reflns_limit_ min hkl  -33.  -44.  -52.
           TEST1: Expected hkl limits for theta max
           Calculated maximum hkl   38.   44.   52.
           Calculated minimum hkl  -38.  -44.  -52.
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           30.02
           From the CIF: _reflns_number_total              88841
           Count of symmetry unique reflns        49708
           Completeness (_total/calc)            178.73%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured     39133
           Fraction of Friedel pairs measured     0.787
           Are heavy atom types Z>Si present        yes
PLAT432_ALERT_2_G Short Inter X...Y Contact  O73B   ..  C75D    ..       3.02 Ang. 
PLAT432_ALERT_2_G Short Inter X...Y Contact  O53C   ..  C36B    ..       3.01 Ang. 
PLAT432_ALERT_2_G Short Inter X...Y Contact  O53D   ..  C36A    ..       2.99 Ang. 
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         38      
PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ...................      38.00 Perc.
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........        482      
PLAT791_ALERT_4_G Note: The Model has Chirality at C3A    (Verify)          R      
PLAT791_ALERT_4_G Note: The Model has Chirality at C5A    (Verify)          S      
PLAT791_ALERT_4_G Note: The Model has Chirality at C7A    (Verify)          R      
PLAT791_ALERT_4_G Note: The Model has Chirality at C8A    (Verify)          R      
PLAT791_ALERT_4_G Note: The Model has Chirality at C9A    (Verify)          S      
PLAT791_ALERT_4_G Note: The Model has Chirality at C10A   (Verify)          S      
PLAT791_ALERT_4_G Note: The Model has Chirality at C12A   (Verify)          S      
PLAT791_ALERT_4_G Note: The Model has Chirality at C13A   (Verify)          R      
PLAT791_ALERT_4_G Note: The Model has Chirality at C14A   (Verify)          S      
PLAT791_ALERT_4_G Note: The Model has Chirality at C17A   (Verify)          R      
PLAT791_ALERT_4_G Note: The Model has Chirality at C20A   (Verify)          R      
PLAT791_ALERT_4_G Note: The Model has Chirality at C3B    (Verify)          R      
PLAT791_ALERT_4_G Note: The Model has Chirality at C5B    (Verify)          S      
PLAT791_ALERT_4_G Note: The Model has Chirality at C7B    (Verify)          R      
PLAT791_ALERT_4_G Note: The Model has Chirality at C8B    (Verify)          R      
PLAT791_ALERT_4_G Note: The Model has Chirality at C9B    (Verify)          S      
PLAT791_ALERT_4_G Note: The Model has Chirality at C10B   (Verify)          S      
PLAT791_ALERT_4_G Note: The Model has Chirality at C12B   (Verify)          S      
PLAT791_ALERT_4_G Note: The Model has Chirality at C13B   (Verify)          R      
PLAT791_ALERT_4_G Note: The Model has Chirality at C14B   (Verify)          S      
PLAT791_ALERT_4_G Note: The Model has Chirality at C17B   (Verify)          R      
PLAT791_ALERT_4_G Note: The Model has Chirality at C20B   (Verify)          R      
PLAT791_ALERT_4_G Note: The Model has Chirality at C3C    (Verify)          R      
PLAT791_ALERT_4_G Note: The Model has Chirality at C5C    (Verify)          S      
PLAT791_ALERT_4_G Note: The Model has Chirality at C7C    (Verify)          R      
PLAT791_ALERT_4_G Note: The Model has Chirality at C8C    (Verify)          R      
PLAT791_ALERT_4_G Note: The Model has Chirality at C9C    (Verify)          S      
PLAT791_ALERT_4_G Note: The Model has Chirality at C10C   (Verify)          S      
PLAT791_ALERT_4_G Note: The Model has Chirality at C12C   (Verify)          S      
PLAT791_ALERT_4_G Note: The Model has Chirality at C13C   (Verify)          R      
PLAT791_ALERT_4_G Note: The Model has Chirality at C14C   (Verify)          S      
PLAT791_ALERT_4_G Note: The Model has Chirality at C17C   (Verify)          R      
PLAT791_ALERT_4_G Note: The Model has Chirality at C20C   (Verify)          R      
PLAT791_ALERT_4_G Note: The Model has Chirality at C3D    (Verify)          R      
PLAT791_ALERT_4_G Note: The Model has Chirality at C5D    (Verify)          S      
PLAT791_ALERT_4_G Note: The Model has Chirality at C7D    (Verify)          R      
PLAT791_ALERT_4_G Note: The Model has Chirality at C8D    (Verify)          R      
PLAT791_ALERT_4_G Note: The Model has Chirality at C9D    (Verify)          S      
PLAT791_ALERT_4_G Note: The Model has Chirality at C10D   (Verify)          S      
PLAT791_ALERT_4_G Note: The Model has Chirality at C12D   (Verify)          S      
PLAT791_ALERT_4_G Note: The Model has Chirality at C13D   (Verify)          R      
PLAT791_ALERT_4_G Note: The Model has Chirality at C14D   (Verify)          S      
PLAT791_ALERT_4_G Note: The Model has Chirality at C17D   (Verify)          R      
PLAT791_ALERT_4_G Note: The Model has Chirality at C20D   (Verify)          R      
PLAT982_ALERT_1_G The reported f' Value Deviates from the IT-value          C     
PLAT982_ALERT_1_G The reported f' Value Deviates from the IT-value          N     
PLAT982_ALERT_1_G The reported f' Value Deviates from the IT-value          O     
PLAT982_ALERT_1_G The reported f' Value Deviates from the IT-value          S     
PLAT983_ALERT_1_G The Reported f" Value Deviates from the IT-value          C     
PLAT983_ALERT_1_G The Reported f" Value Deviates from the IT-value          N     
PLAT983_ALERT_1_G The Reported f" Value Deviates from the IT-value          O     
PLAT983_ALERT_1_G The Reported f" Value Deviates from the IT-value          S     


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

  21 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  11 ALERT type 2 Indicator that the structure model may be wrong or deficient
  10 ALERT type 3 Indicator that the structure quality may be low
  55 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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