A Highly Efficient, Preorganized Macrobicyclic Receptor for Halides Based on CH... and NH...Anion Interactions
Christos A. Ilioudis; Derek A. Tocher; Jonathan W. Steed; Journal of the American Chemical Society 126 (2004) 12395–12402; doi:10.1021/ja047070g

data_4112994
_publ_section_title
;
 A Highly Efficient, Preorganized Macrobicyclic Receptor for Halides Based
 on CH... and NH...Anion Interactions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12395
_journal_page_last               12402
_journal_paper_doi               10.1021/ja047070g
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C24 H51 I14 N7'
_chemical_formula_weight         2214.32
_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                85.670(2)
_cell_angle_beta                 83.181(2)
_cell_angle_gamma                61.557(2)
_cell_formula_units_Z            2
_cell_length_a                   11.4033(12)
_cell_length_b                   11.5662(12)
_cell_length_c                   21.966(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2528.8(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.898
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_device_type  'Bruker SMART APEX diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_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  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0741
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            20906
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.87
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.594
_exptl_absorpt_correction_T_max  0.8469
_exptl_absorpt_correction_T_min  0.1387
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    2.908
_exptl_crystal_description       plate
_exptl_crystal_F_000             1972
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.02
_refine_diff_density_max         5.731
_refine_diff_density_min         -2.164
_refine_diff_density_rms         0.400
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         11353
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0756
_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^)+(0.0773P)^2^+76.8389P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1890
_refine_ls_wR_factor_ref         0.1956
_reflns_number_gt                9858
_reflns_number_total             11353
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ja047070gsi20040519_073112.cif
_cod_data_source_block           c:\structs\chris\str0179\str0179
_cod_original_cell_volume        2528.8(5)
_cod_database_code               4112994