(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2003). E59, o533-o534 [ doi:10.1107/S1600536803006032 ]

Redetermination of 5,11,17,23-tetra-tert-butyl-25,27-di(ethoxycarbonylmethoxy)-26,28-dihydroxycalix[4]arene chloroform disolvate at low temperature

M. Bolte, C. Danila and V. Böhmer

Online 31 March 2003

Key indicators

Single-crystal X-ray study
T = 173 K
Mean (C-C) = 0.007 Å
Disorder in solvent or counterion
R factor = 0.094
wR factor = 0.297
Data-to-parameter ratio = 15.9

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level C:



DIFMX_01  Alert C The maximum difference density is > 0.1*ZMAX*0.75             
          _refine_diff_density_max given =      1.335                           
          Test value =      1.275                                               

DIFMX_02  Alert C The minimum difference density is > 0.1*ZMAX*0.75             
          The relevant atom site should be identified.                          

RFACR_01  Alert C The value of the weighted R factor is > 0.25                  
          Weighted R factor given   0.297                                       

PLAT_213  Alert C Atom C9C     has ADP max/min Ratio ...........       3.10 prolate

PLAT_213  Alert C Atom C11C    has ADP max/min Ratio ...........       4.00 prolate

PLAT_302  Alert C Anion/Solvent Disorder .......................      27.00 Perc.

PLAT_601  Alert C Structure Contains Solvent Accessible VOIDS of      51.00 A   3


 0 Alert Level A = Potentially serious problem

 0 Alert Level B = Potential problem

 7 Alert Level C = Please check