Single Side Strapping: A New Approach to Fine Tuning the Anion Recognition Properties of Calix[4]pyrroles
Chang-Hee Lee; Hee-Kyung Na; Dae-Wi Yoon; Dong-Hoon Won; Won-Seob Cho; Vincent M. Lynch; Sergey V. Shevchuk; Jonathan L. Sessler; Journal of the American Chemical Society 125 (2003) 7301–7306; doi:10.1021/ja029175u

data_4113814
_publ_section_title
;
 Single Side Strapping: A New Approach to Fine Tuning the Anion
 Recognition Properties of Calix[4]pyrroles
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7301
_journal_page_last               7306
_journal_paper_doi               10.1021/ja029175u
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C46 H62 Cl N5 O4'
_chemical_formula_weight         784.46
_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                76.832(1)
_cell_angle_beta                 77.413(1)
_cell_angle_gamma                84.170(1)
_cell_formula_units_Z            2
_cell_length_a                   9.5568(2)
_cell_length_b                   11.0858(3)
_cell_length_c                   20.6450(6)
_cell_measurement_temperature    153(2)
_cell_volume                     2075.43(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       \w-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  0.0812
_diffrn_reflns_av_sigmaI/netI    0.1749
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15232
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    0.142
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_description       prisms
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.0031(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         9255
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.1908
_refine_ls_R_factor_gt           0.0857
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0317P)^2^+2.8372P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1219
_refine_ls_wR_factor_ref         0.1559
_reflns_number_gt                4787
_reflns_number_total             9255
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja029175usi20030505_012107.cif
_cod_data_source_block           tbcalx2
_cod_database_code               4113814