Acta Cryst. (2004). E60, o626-o628  [ doi:10.1107/S1600536804006427 ]

Nanotubes of L-isoleucyl-L-leucine 0.91-hydrate

C. H. Görbitz

Online 27 March 2004

Key indicators

• Single-crystal X-ray study
• T = 105 K
• Mean (C-C) = 0.004 Å
• Disorder in solvent or counterion
• R factor = 0.038
• wR factor = 0.095
• Data-to-parameter ratio = 8.1

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT063_ALERT_3_A Crystal Probably too Large for Beam Size .......       1.35 mm    

Alert level B
CRYSS02_ALERT_3_B  The value of _exptl_crystal_size_max is > 1.0
   Maximum crystal size given =   1.350
PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.08 Ratio 
PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.29 Ratio 
PLAT420_ALERT_2_B D-H Without Acceptor      >O1C    -  >H12C   ...          ?       

Alert level C
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 ............       0.50 Ratio 
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.12 Ratio 
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.45 Ratio 
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C2B     
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      46.00 Perc. 
PLAT417_ALERT_2_C Short Inter D-H..H-D       H1A    ..  H12E    ..       2.12 Ang.  
PLAT432_ALERT_2_C Short Inter X...Y Contact  C1B    ..  O1F     ..       3.00 Ang.  

Alert level G
FORMU01_ALERT_1_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and _chemical_formula_moiety. This is
            usually due to the moiety formula being in the wrong format.
            Atom count from _chemical_formula_sum:   C12 H25.83 N2 O3.91
            Atom count from _chemical_formula_moiety:C12 H25.82 N2 O3.91
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    8
           From the CIF: _chemical_formula_sum  C12 H25.83 N2 O3.91
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C         96.00     96.00    0.00
           H        206.64    206.61    0.03
           N         16.00     16.00    0.00
           O         31.28     31.30   -0.02
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           26.37
           From the CIF: _reflns_number_total               3390
           Count of symmetry unique reflns         3426
           Completeness (_total/calc)             98.95%
           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

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

   6 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
   4 ALERT type 3 Indicator that the structure quality may be low
   3 ALERT type 4 Improvement, methodology, query or suggestion

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