(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2010). E66, o2146-o2147 [ doi:10.1107/S1600536810029703 ]

Triethylammonium O-3-cholest-5-en-3-yl (4-methoxyphenyl)dithiophosphonate

H. Van Der Walt, A. Muller and W. E. van Zyl

Online 31 July 2010

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.008 Å
R factor = 0.066
wR factor = 0.159
Data-to-parameter ratio = 20.5

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT026_ALERT_3_B Ratio Observed / Unique Reflections too Low ....         35 Perc.
PLAT919_ALERT_3_B Reflection(s) # Likely Affected by the Beamstop           1      

Alert level C
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.10 Ratio
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C30    --  C31     ..       6.65 su   
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         C3     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C31     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C4     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C30     
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          8      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600          7      
PLAT915_ALERT_3_C Low Friedel Pair Coverage ......................      62.36 Perc.
PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings  Differ          ?
PLAT234_ALERT_4_C Large Hirshfeld Difference C3     --  C4      ..       0.16 Ang. 
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of           N     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         C35     
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600          6      

Alert level G
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           28.27
           From the CIF: _reflns_number_total               8425
           Count of symmetry unique reflns         5467
           Completeness (_total/calc)            154.11%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      2958
           Fraction of Friedel pairs measured     0.541
           Are heavy atom types Z>Si present        yes
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported   _diffrn_ambient_temperature        293 K    
PLAT791_ALERT_4_G Note: The Model has Chirality at C8     (Verify)          S      
PLAT791_ALERT_4_G Note: The Model has Chirality at C11    (Verify)          R      
PLAT791_ALERT_4_G Note: The Model has Chirality at C15    (Verify)          S      
PLAT791_ALERT_4_G Note: The Model has Chirality at C16    (Verify)          S      
PLAT791_ALERT_4_G Note: The Model has Chirality at C21    (Verify)          R      
PLAT791_ALERT_4_G Note: The Model has Chirality at C22    (Verify)          S      
PLAT791_ALERT_4_G Note: The Model has Chirality at C24    (Verify)          R      
PLAT791_ALERT_4_G Note: The Model has Chirality at C27    (Verify)          R      

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

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