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Acta Cryst. (2004). E60, o1483-o1485  [ doi:10.1107/S1600536804018707 ]

Octa-O-acetyl-[alpha],[alpha]-trehalose ethanol disolvate

M. Färnbäck, L. Eriksson and G. Widmalm

Online 7 August 2004

Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level A
PLAT220_ALERT_2_A Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       5.35 Ratio
Author Response: We cant locate exactly wich atom that this concern However there are large differences in Ueq. depending on where the atoms are, in the central ring systems or in the acetyl groups or even solvent molecules. 
PLAT220_ALERT_2_A Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       6.48 Ratio
Author Response: We cant locate exactly wich atom that this concern However there are large differences in Ueq. depending on where the atoms are, in the central ring systems or in the acetyl groups or even solvent molecules. 
PLAT221_ALERT_4_A Large Solvent/Anion  C     Ueq(max)/Ueq(min) ...      10.00 Ratio
Author Response: We cant locate exactly wich atom that this concern However there are large differences in Ueq. depending on where the atoms are, in the central ring systems or in the acetyl groups or even solvent molecules. 
PLAT221_ALERT_4_A Large Solvent/Anion  C     Ueq(max)/Ueq(min) ...       5.68 Ratio
Author Response: We cant locate exactly wich atom that this concern However there are large differences in Ueq. depending on where the atoms are, in the central ring systems or in the acetyl groups or even solvent molecules. 
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       6.50 Ratio
Author Response: We cant locate exactly wich atom that this concern However there are large differences in Ueq. depending on where the atoms are, in the central ring systems or in the acetyl groups or even solvent molecules. 
PLAT223_ALERT_4_A Large Solvent/Anion  H     Ueq(max)/Ueq(min) ...       8.87 Ratio
Author Response: We cant locate exactly wich atom that this concern However there are large differences in Ueq. depending on where the atoms are, in the central ring systems or in the acetyl groups or even solvent molecules. 
PLAT223_ALERT_4_A Large Solvent/Anion  H     Ueq(max)/Ueq(min) ...      10.00 Ratio
Author Response: We cant locate exactly wich atom that this concern However there are large differences in Ueq. depending on where the atoms are, in the central ring systems or in the acetyl groups or even solvent molecules. 
PLAT413_ALERT_2_A Short Inter XH3 .. XHn     HM2C   ..  H31C    ..       1.83 Ang.
Author Response: The H31C hydrogen is part of an disordered solvent molecule. 
PLAT413_ALERT_2_A Short Inter XH3 .. XHn     HM4B   ..  H42A    ..       1.31 Ang.
Author Response: The H31C hydrogen is part of an disordered solvent molecule. 
PLAT413_ALERT_2_A Short Inter XH3 .. XHn     HM4E   ..  H31A    ..       1.77 Ang.
Author Response: The H31C hydrogen is part of an disordered solvent molecule. 
PLAT432_ALERT_2_A Short Inter X...Y Contact  CO3'   ..  C31     ..       2.69 Ang.
Author Response: The C31 carbon is part of an disordered solvent molecule. 

Alert level B
PLAT213_ALERT_2_B Atom O2#     has ADP max/min Ratio .............       4.10 prolat
PLAT420_ALERT_2_B D-H Without Acceptor      >O31    -  >H31    ...          ?       
PLAT432_ALERT_2_B Short Inter X...Y Contact  CM4    ..  C42     ..       3.06 Ang.
Author Response: The C31 carbon is part of an disordered solvent molecule. 

Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT202_ALERT_3_C Isotropic non-H Atoms in Anion/Solvent .........          6       
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors  for        CC6     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors  for       CC6'     
PLAT243_ALERT_4_C High Solvent U(eq) as Compared to Neighbors  for        C42     
PLAT244_ALERT_4_C Low  Solvent U(eq) as Compared to Neighbors  for        C32     
PLAT244_ALERT_4_C Low  Solvent U(eq) as Compared to Neighbors  for        C12     
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      50.00 Perc. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  O31    ..  CC6     ..       2.99 Ang.
Author Response: The C31 carbon is part of an disordered solvent molecule. 
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........         50       


Alert level G
  ABSMU_01  Radiation type not identified. Calculation of
            _exptl_absorpt_correction_mu not performed.
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           46.00
           From the CIF: _reflns_number_total               9124
           Count of symmetry unique reflns         9266
           Completeness (_total/calc)             98.47%
           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


  11 ALERT level A = In general: serious problem
   3 ALERT level B = Potentially serious problem
  10 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
  12 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 ALERT type 3 Indicator that the structure quality may be low
  10 ALERT type 4 Improvement, methodology, query or suggestion

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