Persistently Folded Circular Aromatic Amide Pentamers Containing Modularly Tunable Cation-Binding Cavities with High Ion Selectivity
Bo Qin; Changliang Ren; Ruijuan Ye; Chang Sun; Khalid Chiad; Xiuying Chen; Zhao Li; Feng Xue; Haibin Su; Gregory A. Chass; Huaqiang Zeng; Journal of the American Chemical Society 132 (2010) 9564–9566; doi:10.1021/ja1035804

data_4102676
_publ_section_title
;
 Persistently Folded Circular Aromatic Amide Pentamers Containing
 Modularly Tunable Cation-Binding Cavities with High Ion Selectivity
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9564
_journal_page_last               9566
_journal_paper_doi               10.1021/ja1035804
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C69.5 H99 B0 Cs N6 O14.5'
_chemical_formula_weight         1383.46
_chemical_name_systematic
; 
 ? 
;
_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                 112.896(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.379(3)
_cell_length_b                   18.199(3)
_cell_length_c                   22.994(4)
_cell_measurement_reflns_used    890
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.50
_cell_measurement_theta_min      2.22
_cell_volume                     7085(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      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.1052
_diffrn_reflns_av_sigmaI/netI    0.1314
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            46668
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    0.589
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2916
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.713
_refine_diff_density_min         -1.064
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     872
_refine_ls_number_reflns         16291
_refine_ls_number_restraints     562
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1701
_refine_ls_R_factor_gt           0.0967
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1403P)^2^+21.3620P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2374
_refine_ls_wR_factor_ref         0.2854
_reflns_number_gt                9097
_reflns_number_total             16291
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja1035804_si_001_3.cif
_cod_data_source_block           Cs-4a
_cod_original_formula_sum        'C69.50 H99 B0 Cs N6 O14.50'
_cod_database_code               4102676