(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2005). E61, o2559-o2560 [ doi:10.1107/S1600536805022117 ]

(1S,3aR,4S,6aR)-1-(4-Hydroxy-3-methoxyphenyl)-4-(4-hydroxy-3-methylphenyl)perhydrofuro[3,4-c]furan-3a,6a-diol hexahydrate

Y.-Q. Xu, B. Zhao and L.-X. Yang

Online 16 July 2005

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.004 Å
H-atom completeness 77%
Disorder in solvent or counterion
R factor = 0.043
wR factor = 0.129
Data-to-parameter ratio = 9.4

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT430_ALERT_2_A Short Inter D...A Contact  O8     ..  O9      ..       1.94 Ang.

Author Response: The independent unit contained three H~2~O molecule, in which two H~2~O were disordered in five position[occupancies: 0.64(10), 0.69(7), 0.36(10), 0.18(7) and 0.13(9)].


Alert level B
PLAT031_ALERT_4_B Refined Extinction Parameter within Range ......       1.25 Sigma 
PLAT430_ALERT_2_B Short Inter D...A Contact  O2     ..  O9      ..       2.77 Ang.

Author Response: The independent unit contained three H~2~O molecule, in which two H~2~O were disordered in five position[occupancies: 0.64(10), 0.69(7), 0.36(10), 0.18(7) and 0.13(9)].

PLAT430_ALERT_2_B Short Inter D...A Contact  O8     ..  O9      ..       2.70 Ang.

Author Response: The independent unit contained three H~2~O molecule, in which two H~2~O were disordered in five position[occupancies: 0.64(10), 0.69(7), 0.36(10), 0.18(7) and 0.13(9)].

PLAT728_ALERT_1_B D-H..A  Calc      161.00, Rep      164.00 Dev...       3.00 Deg.  
              O5   -H5B  -O5      1.555   1.555   2.665                         

Alert level C
CHEMW03_ALERT_2_C The ratio of given/expected molecular weight as
            calculated from the _atom_site* data lies outside
            the range 0.99 <> 1.01
           From the CIF: _cell_formula_units_Z                    2
           From the CIF: _chemical_formula_weight           498.47
           TEST: Calculate formula weight from _atom_site_*
           atom     mass    num     sum
           C        12.01   20.00  240.22
           H         1.01   26.00   26.21
           O        16.00   14.00  223.99
           Calculated formula weight              490.41
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT043_ALERT_1_C Check Reported Molecular Weight ................     498.47       
PLAT044_ALERT_1_C Calculated and Reported Dx Differ ..............          ?
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature        293 K     
PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature .        293 K     
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      40.00 Perc. 
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....        >O6     
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....        <O7     
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....        >O8     
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....       <O10     
PLAT417_ALERT_2_C Short Inter D-H..H-D       H1     ..  H5C     ..       2.12 Ang.  
PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) .       1.24 Ratio 

Alert level G
FORMU01_ALERT_2_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and the formula from the _atom_site* data.
            Atom count from _chemical_formula_sum:C20 H34 O14
            Atom count from the _atom_site data:  C20 H26 O14
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional?
           From the CIF: _cell_formula_units_Z    2
           From the CIF: _chemical_formula_sum  C20 H34 O14
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C         40.00     40.00    0.00
           H         68.00     52.00   16.00
           O         28.00     28.00    0.00
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           27.99
           From the CIF: _reflns_number_total               1692
           Count of symmetry unique reflns         1692
           Completeness (_total/calc)            100.00%
           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
  16 ALERT level C = Check and explain
   4 ALERT level G = General alerts; check

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