(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]
Acta Cryst. (2004). E60, o4-o5 [ doi:10.1107/S1600536803026849 ]
Bis(quininium) (R,R)-tartrate monohydrate

C. Ryttersgaard and S. Larsen

Online 6 December 2003
Key indicators

Single-crystal X-ray study
T = 122 K
H-atom completeness 90%
R factor = 0.057
wR factor = 0.154
Data-to-parameter ratio = 10.0
checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT035_ALERT_1_A No _chemical_absolute_configuration info given .          ?

Alert level B
PLAT430_ALERT_2_B Short Inter D...A Contact  O6     ..  O70      =       2.54 Ang.  

Alert level C
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
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) ...       3.01 Ratio 
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.04 Ratio 
PLAT250_ALERT_2_C Large U3/U1 ratio for average U(i,j) tensor ....       2.99       
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      50.00 Perc. 
PLAT309_ALERT_2_C Single Bonded Oxygen (C-O .GT. 1.3 Ang) ........         O3     
PLAT309_ALERT_2_C Single Bonded Oxygen (C-O .GT. 1.3 Ang) ........         O4     
PLAT707_ALERT_1_C D...A   Calc    2.675(7), Rep    2.662(9), Dev..       1.86 Sigma 
              N2   -O2      1.555   2.555                                       
PLAT707_ALERT_1_C D...A   Calc    2.611(6), Rep    2.618(7), Dev..       1.17 Sigma 
              O18  -O70     1.555   1.565                                       
PLAT726_ALERT_1_C H...A   Calc     1.79046, Rep     1.78000, Dev..       0.01 Ang.  
              H2   -O2      1.555   2.555                                       
PLAT726_ALERT_1_C H...A   Calc     2.33854, Rep     2.32000, Dev..       0.02 Ang.  
              H180 -O1      1.555   2.555                                       
PLAT764_ALERT_4_C Overcomplete CIF Bond list Detected (Rep/Expd) .       1.31 Ratio 
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      41.30 Deg.  
              O2   -O6   -C4      2.555   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      42.60 Deg.  
              O2   -O6   -C1      2.555   1.555   2.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      24.50 Deg.  
              C4   -O6   -C1      1.555   1.555   2.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      34.50 Deg.  
              C2   -O4   -C3      2.555   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      29.60 Deg.  
              O2   -C1   -O6      1.555   1.555   2.555                         

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:C44 H56 N4 O11
            Atom count from the _atom_site data:  C44 H50 N4 O11
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  C44 H56 N4 O11
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C         88.00     88.00    0.00
           H        112.00    100.00   12.00
           N          8.00      8.00    0.00
           O         22.00     22.00    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           30.00
           From the CIF: _reflns_number_total               3165
           Count of symmetry unique reflns         3167
           Completeness (_total/calc)             99.94%
           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
   1 ALERT level B = Potentially serious problem
  20 ALERT level C = Check and explain
   4 ALERT level G = General alerts; check

  10 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  11 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