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Acta Cryst. (2004). E60, o647-o650  [ doi:10.1107/S1600536804006518 ]

L-Leucyl-L-isoleucine 0.75 hydrate

C. H. Görbitz

Online 27 March 2004

Key indicators

checkCIF/PLATON results

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Alert level A
PLAT201_ALERT_2_A Isotropic non-H Atoms in Main Residue(s) .......         16
Author Response: These are disordered C atoms with occupancy < 0.7 for which an anisotropic refinement was not permissable. The reflections-to-parameters ratio is also quite low already and should not be impaired by adding further thermal parameters. 
PLAT220_ALERT_2_A Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       5.18 Ratio
Author Response: Some terminal C atoms in disordered side chains have high isotropic U-values, see Fig. 1. 
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       6.00 Ratio
Author Response: Same as above for H atoms. 
PLAT305_ALERT_2_A Isolated Hydrogen Atom (Outside Bond Range ??)        >H12D
Author Response: Checking error, the C10D-H12D distance is fixed to 0.98 Ang. 
PLAT432_ALERT_2_A Short Inter X...Y Contact  C9D    ..  C20C    ..       2.79 Ang.
Author Response: Both atoms belong to disordered side chains. 
PLAT432_ALERT_2_A Short Inter X...Y Contact  C10D   ..  C20C    ..       1.98 Ang.
Author Response: Both atoms belong to disordered side chains. 

Alert level B
PLAT063_ALERT_3_B Crystal Probably too Large for Beam Size .......       0.95 mm
Author Response: This is no problem for a light atom structure, see Gorbitz, Acta Cryst. B55 (1999) 1090-98. 
PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.11 Ratio
Author Response: Same as above for H atoms. 
PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.30 Ratio
Author Response: Same as above for H atoms. 
PLAT301_ALERT_3_B Main Residue  Disorder .........................      29.00 Perc. 
PLAT432_ALERT_2_B Short Inter X...Y Contact  C10B   ..  C35B    ..       2.90 Ang.
Author Response: Both atoms belong to disordered side chains. 

Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.822     0.992
            Tmin' and Tmax expected:      0.924     0.992
            RR' =      0.890
            Please check that your absorption correction is appropriate.
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.25 Ratio 
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.89       
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.25 Ratio
Author Response: Some terminal C atoms in disordered side chains have high isotropic U-values, see Fig. 1. 
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.42 Ratio
Author Response: Some terminal C atoms in disordered side chains have high isotropic U-values, see Fig. 1. 
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.02 Ratio
Author Response: Some terminal C atoms in disordered side chains have high isotropic U-values, see Fig. 1. 
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.72 Ratio
Author Response: Same as above for H atoms. 
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....       C29A     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.13       
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................       1.00 Perc. 
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....       <O1H     
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          7       
PLAT417_ALERT_2_C Short Inter D-H..H-D       H1C    ..  H2G     ..       2.13 Ang.  
PLAT417_ALERT_2_C Short Inter D-H..H-D       H2E    ..  H4A     ..       2.10 Ang.  
PLAT432_ALERT_2_C Short Inter X...Y Contact  C4A    ..  O1H     ..       2.93 Ang.
Author Response: Both atoms belong to disordered side chains. 
PLAT433_ALERT_4_C Short Inter X...Y Contact  C34D   ..  C35D    ..       2.78 Ang.  
PLAT721_ALERT_1_C Bond    Calc     0.99102, Rep     0.98000 Dev...       0.01 Ang.  
              C35D -H55D    1.555   1.555                                       
PLAT722_ALERT_1_C Angle   Calc      108.42, Rep      109.50 Dev...       1.08 Deg.  
              C33D -C35D -H55D    1.555   1.555   1.555                         
PLAT722_ALERT_1_C Angle   Calc      110.73, Rep      109.50 Dev...       1.23 Deg.  
              H54D -C35D -H56D    1.555   1.555   1.555                         
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          3       
              C12 H23.50 N2 O3                                                  
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          8       
              O                                                                 


Alert level G
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G ALERT: check formula stoichiometry or atom site occupancies.
           From the CIF: _cell_formula_units_Z   24
           From the CIF: _chemical_formula_sum  C12 H25.50 N2 O3.76
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C        288.00    288.06   -0.06
           H        612.00    612.12   -0.12
           N         48.00     48.00    0.00
           O         90.24     90.28   -0.04
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           27.10
           From the CIF: _reflns_number_total               7027
           Count of symmetry unique reflns         7057
           Completeness (_total/calc)             99.57%
           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


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

   9 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  15 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
   6 ALERT type 4 Improvement, methodology, query or suggestion

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