(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o1639-o1640 [ doi:10.1107/S1600536804020860 ]

26,28-Bis(benzyloxy)-25,27-dihydroxy-5,17-dinitrocalix[4]arene methanol solvate

M. Bolte and P. Sakhaii

Online 28 August 2004

Key indicators

Single-crystal X-ray study
T = 173 K
Mean (C-C) = 0.004 Å
R factor = 0.057
wR factor = 0.153
Data-to-parameter ratio = 14.4

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT220_ALERT_2_A Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       6.01 Ratio

Author Response: The phenyl ring C52 to C57 seems to be disordered over two sites or the ring swings about an axis perpendicular to the ring and running through C52. However, we think the description we have chosen works better than refining it as disorder.

PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       5.91 Ratio


Alert level B
PLAT213_ALERT_2_B Atom C56     has ADP max/min Ratio .............       4.80 prolat
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C54    -   C55     ..       7.30 su    
PLAT241_ALERT_2_B Check High   U(eq) as Compared to Neighbors  for        C55     
PLAT601_ALERT_2_B Structure Contains Solvent Accessible VOIDS of .     168.00 A   3  

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                    4
           From the CIF: _chemical_formula_weight           726.75
           TEST: Calculate formula weight from _atom_site_*
           atom     mass    num     sum
           C        12.01   42.00  504.46
           H         1.01   34.00   34.27
           N        14.01    2.00   28.01
           O        16.00    8.00  127.99
           Calculated formula weight              694.74
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 ................     726.75       
PLAT044_ALERT_1_C Calculated and Reported Dx Differ ..............          ?
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT213_ALERT_2_C Atom C54     has ADP max/min Ratio .............       3.30 prolat
PLAT213_ALERT_2_C Atom C55     has ADP max/min Ratio .............       3.90 prolat
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C53    -   C54     ..       5.28 su    
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors  for        C51     
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors  for        C56     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors  for        C52     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors  for        C53     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors  for        C57     

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:C43 H38 N2 O9
            Atom count from the _atom_site data:  C42 H34 N2 O8
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G ALERT: Large difference may be due to a
            symmetry error - see SYMMG tests
           From the CIF: _cell_formula_units_Z    4
           From the CIF: _chemical_formula_sum  C43 H38 N2 O9
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C        172.00    168.00    4.00
           H        152.00    136.00   16.00
           N          8.00      8.00    0.00
           O         36.00     32.00    4.00

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

   7 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  15 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
   0 ALERT type 4 Improvement, methodology, query or suggestion