Crown-6-calix[4]arene-Capped Calix[4]pyrrole: An Ion-Pair Receptor for Solvent-Separated CsF Ions
Jonathan L. Sessler; Sung Kuk Kim; Dustin E. Gross; Chang-Hee Lee; Jong Seung Kim; Vincent M. Lynch; Journal of the American Chemical Society 130 (2008) 13162–13166; doi:10.1021/ja804976f

data_4108398
_publ_section_title
;
 Crown-6-calix[4]arene-Capped Calix[4]pyrrole: An Ion-Pair Receptor for
 Solvent-Separated CsF Ions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13162
_journal_page_last               13166
_journal_paper_doi               10.1021/ja804976f
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C96 H82 Cl Cs F N5 O14'
_chemical_formula_weight         1717.03
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.6700(5)
_cell_length_b                   27.1980(7)
_cell_length_c                   28.7260(9)
_cell_measurement_temperature    293(2)
_cell_volume                     16149.3(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.659
_diffrn_measured_fraction_theta_max 0.659
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1673
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10082
_diffrn_reflns_theta_full        25.65
_diffrn_reflns_theta_max         25.65
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    0.566
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_F_000             7088
_refine_diff_density_max         1.684
_refine_diff_density_min         -1.217
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         10082
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.2815
_refine_ls_R_factor_gt           0.1683
_refine_ls_shift/su_max          3.806
_refine_ls_shift/su_mean         0.374
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1163P)^2^+554.0789P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3399
_refine_ls_wR_factor_ref         0.4349
_reflns_number_gt                5374
_reflns_number_total             10082
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja804976f_si_002.cif
_cod_data_source_block           ksk12
_cod_database_code               4108398