A molecular turnstile in para-octanoyl calix[4]arene nanocapsules.
Ananchenko, Gennady S; Udachin, Konstantin A; Pojarova, Michaela; Jebors, Said; Coleman, Anthony W; Ripmeester, John A; Chemical communications (Cambridge, England)  (2007) 707–709; doi:10.1039/b613972h

data_7101704
_publ_section_title
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 A molecular turnstile in para-octanoyl calix[4]arene nanocapsules.
;
_journal_issue                   7
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              707
_journal_page_last               709
_journal_paper_doi               10.1039/b613972h
_journal_year                    2007
_chemical_formula_sum            'C66 H92 O10'
_chemical_formula_weight         1045.40
_chemical_name_common            'para-octanoylcalix(4)arene + acetone'
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.081(2)
_cell_angle_beta                 104.117(2)
_cell_angle_gamma                96.904(2)
_cell_formula_units_Z            2
_cell_length_a                   12.6317(15)
_cell_length_b                   15.6209(18)
_cell_length_c                   15.6580(18)
_cell_measurement_temperature    125(2)
_cell_volume                     2973.1(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0567
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36602
_diffrn_reflns_theta_full        29.58
_diffrn_reflns_theta_max         29.58
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.9848
_exptl_absorpt_correction_T_min  0.9626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.068
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.328
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     984
_refine_ls_number_reflns         16295
_refine_ls_number_restraints     372
_refine_ls_restrained_S_all      1.348
_refine_ls_R_factor_all          0.1726
_refine_ls_R_factor_gt           0.1122
_refine_ls_shift/su_max          0.062
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3413
_refine_ls_wR_factor_ref         0.3959
_reflns_number_gt                8640
_reflns_number_total             16295
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b613972h.txt
_cod_data_source_block           gena31
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7101704