A Calix[4]arene Strapped Calix[4]pyrrole: An Ion-Pair Receptor Displaying Three Different Cesium Cation Recognition Modes
Sung Kuk Kim; Jonathan L. Sessler; Dustin E. Gross; Chang-Hee Lee; Jong Seung Kim; Vincent M. Lynch; Laetitia H. Delmau; Benjamin P. Hay; Journal of the American Chemical Society 132 (2010) 5827–5836; doi:10.1021/ja100715e

data_4102319
_publ_section_title
;
 A Calix[4]arene Strapped Calix[4]pyrrole: An Ion-Pair Receptor Displaying
 Three Different Cesium Cation Recognition Modes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5827
_journal_page_last               5836
_journal_paper_doi               10.1021/ja100715e
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C76 H80 N4 O6, Cs 1+, N O3 1-, 3 C H4 O'
_chemical_formula_sum            'C79 H89 Cs N5 O12'
_chemical_formula_weight         1433.46
_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                   35.413(3)
_cell_length_b                   22.233(3)
_cell_length_c                   19.854(5)
_cell_measurement_reflns_used    51097
_cell_measurement_temperature    233(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.0
_cell_volume                     15632(5)
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_data_reduction
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;
SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      233(2)
_diffrn_measured_fraction_theta_full 0.924
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  'Rigaku SCX-Mini with Mercury 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     0.71069
_diffrn_reflns_av_R_equivalents  0.2318
_diffrn_reflns_av_sigmaI/netI    0.4098
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            53128
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    0.534
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5992
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     835
_refine_ls_number_reflns         12717
_refine_ls_number_restraints     564
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.3155
_refine_ls_R_factor_gt           0.1030
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0200P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1654
_refine_ls_wR_factor_ref         0.1939
_reflns_number_gt                3417
_reflns_number_total             12717
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja100715e_si_002.cif
_cod_data_source_block           shelxl
_cod_database_code               4102319