Ion Channel Formation from a Calix[4]arene Amide That Binds HCl
Vladimir Sidorov; Frank W. Kotch; Galya Abdrakhmanova; Robert Mizani; James C. Fettinger; Jeffery T. Davis; Journal of the American Chemical Society 124 (2002) 2267–2278; doi:10.1021/ja012338e

data_4114657
_publ_section_title
;
 Ion Channel Formation from a Calix[4]arene Amide That Binds HCl
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2267
_journal_page_last               2278
_journal_paper_doi               10.1021/ja012338e
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C41 H48 Cl3 N4 O9'
_chemical_formula_weight         847.18
_chemical_name_common            'Calix[4]arene 1,3-alt tetramethylamide-HCl'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.0700(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1237(3)
_cell_length_b                   22.7400(7)
_cell_length_c                   17.7902(6)
_cell_measurement_temperature    193(2)
_cell_volume                     4064.4(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27976
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.286
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorle
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1780
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     723
_refine_ls_number_reflns         7147
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0732P)^2^+0.5780P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1196
_reflns_number_gt                5664
_reflns_number_total             7147
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja012338e_2.cif
_cod_data_source_block           JA012338E-33-280(1=B7HCl=B7H2O=B7CH2Cl2)
_cod_database_code               4114657