(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, o960-o962 [ doi:10.1107/S1600536806004260 ]

Triamcinolone acetonide methanol 0.67-solvate at 170 K

I. Jeß and C. Näther

Online 8 February 2006

Key indicators

Single-crystal X-ray study
T = 170 K
Mean (C-C) = 0.004 Å
H-atom completeness 94%
Disorder in solvent or counterion
R factor = 0.037
wR factor = 0.095
Data-to-parameter ratio = 8.7

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.57 Ratio 
PLAT415_ALERT_2_B Short Inter D-H..H-X       H11A   ..  H11O    ..       2.03 Ang.  
PLAT432_ALERT_2_B Short Inter X...Y Contact  C24    ..  O10     ..       2.76 Ang.  

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 ............       0.33 Ratio 
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.36 Ratio 
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      25.00 Perc. 
PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ........        O10     
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          2       
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          3       
              C O0.99                                                           

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:   C24.67 H33.67 F1 O6.67
            Atom count from _chemical_formula_moiety:C24.67 H33.68 F1 O6.67
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:C24.67 H33.67 F1 O6.67
            Atom count from the _atom_site data:  C24.66666 H31.33 F1 O6.66
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    9
           From the CIF: _chemical_formula_sum  C24.67 H33.67 F O6.67
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C        222.03    222.00    0.03
           H        303.03    281.97   21.06
           F          9.00      9.00    0.00
           O         60.03     59.94    0.09
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               2667
           Count of symmetry unique reflns         2689
           Completeness (_total/calc)             99.18%
           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
   3 ALERT level B = Potentially serious problem
   9 ALERT level C = Check and explain
   5 ALERT level G = General alerts; check

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