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[Contents scheme]
Acta Cryst. (2003). E59, o1372-o1375 [ doi:10.1107/S160053680301835X ]
Pregnenolone hemisuccinate: a P1 structure with Z' = 4

S. Bernès, H. Torrens, A. López-Giral and A. Buttenklepper

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.009 Å
R factor = 0.066
wR factor = 0.191
Data-to-parameter ratio = 7.4
checkCIF/PLATON results

No syntax errors found




Alert level B
DIFMX01_ALERT_2_B  The maximum difference density is > 0.1*ZMAX*1.00
            _refine_diff_density_max given =      0.961
            Test value =      0.800
PLAT094_ALERT_2_B Ratio of Maximum / Minimum Residual Density ....       4.47       
PLAT097_ALERT_2_B Maximum (Positive) Residual Density ............       0.96 e/A   3
PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.39 Ratio 
PLAT241_ALERT_2_B Check High   U(eq) as Compared to Neighbors ....         C1     
PLAT241_ALERT_2_B Check High   U(eq) as Compared to Neighbors ....        C11     
PLAT241_ALERT_2_B Check High   U(eq) as Compared to Neighbors ....        C12     
PLAT241_ALERT_2_B Check High   U(eq) as Compared to Neighbors ....       C107     
PLAT242_ALERT_2_B Check Low    U(eq) as Compared to Neighbors ....        C21     
PLAT242_ALERT_2_B Check Low    U(eq) as Compared to Neighbors ....        C25     
PLAT242_ALERT_2_B Check Low    U(eq) as Compared to Neighbors ....       C225     

Alert level C
DIFMX02_ALERT_1_C  The minimum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
REFNR01_ALERT_3_C  Ratio of reflections to parameters is < 8 for a
            non-centrosymmetric structure, where ZMAX < 18
            sine(theta)/lambda               -0.1862
            Proportion of unique data used    1.0000
            Ratio reflections to parameters   7.3845
PLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax .LT. 18) .....       7.38       
PLAT213_ALERT_2_C Atom O22     has ADP max/min Ratio .............       3.30 prolat
PLAT213_ALERT_2_C Atom C11     has ADP max/min Ratio .............       3.10 prolat
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.18 Ratio 
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       2.57 Ratio 
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.50 Ratio 
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.24 Ratio 
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C213   -   C218     =       6.08 su    
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....        C24     
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....       C116     
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....       C124     
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....       O320     
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....       C324     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....         C5     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....         C8     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....         C9     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C10     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C13     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C23     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....       C113     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....       C123     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....       C125     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....       C128     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....       C228     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....       C321     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....       C325     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....       C328     
PLAT250_ALERT_2_C Large U3/U1 ratio for average U(i,j) tensor ....       2.50       
PLAT250_ALERT_2_C Large U3/U1 ratio for average U(i,j) tensor ....       2.14       
PLAT250_ALERT_2_C Large U3/U1 ratio for average U(i,j) tensor ....       2.22       
PLAT309_ALERT_2_C Single Bonded Oxygen (C-O .GT. 1.3 Ang) ........        O29     
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          9       
PLAT355_ALERT_3_C Long    O-H Bond (0.82A)   O327   -   H327     =       1.04 Ang.  
PLAT362_ALERT_2_C Short  C(sp3)-C(sp2) Bond  C28    -   C30      =       1.37 Ang.  

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           25.00
           From the CIF: _reflns_number_total               7990
           Count of symmetry unique reflns         8015
           Completeness (_total/calc)             99.69%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured         0
           Fraction of Friedel pairs measured     0.000
           Are heavy atom types Z>Si present           no

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

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