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_4102321
_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
'2 C76 H80 N4 O6, 2 Cs 1+, 2 Cl 1-, C H4 O, 5 H2 O, 1/2 C2 H3 N'
_chemical_formula_sum            'C154 H175.5 Cl2 Cs2 N8.5 O18'
_chemical_formula_weight         2770.25
_chemical_name_systematic
;
 ?
;
_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                61.593(2)
_cell_angle_beta                 78.297(3)
_cell_angle_gamma                74.265(3)
_cell_formula_units_Z            2
_cell_length_a                   18.449(2)
_cell_length_b                   21.316(3)
_cell_length_c                   22.059(3)
_cell_measurement_reflns_used    53882
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.0
_cell_volume                     7316.4(16)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Rigaku AFC-12 with Saturn 724+ 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  0.0759
_diffrn_reflns_av_sigmaI/netI    0.1646
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            44962
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.600
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             2894
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.909
_refine_diff_density_min         -1.271
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.363
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1681
_refine_ls_number_reflns         25388
_refine_ls_number_restraints     1156
_refine_ls_restrained_S_all      1.413
_refine_ls_R_factor_all          0.1865
_refine_ls_R_factor_gt           0.1050
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0200P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1873
_refine_ls_wR_factor_ref         0.2058
_reflns_number_gt                11738
_reflns_number_total             25388
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja100715e_si_004.cif
_cod_data_source_block           shelxl
_cod_original_formula_sum        'C154 H175.50 Cl2 Cs2 N8.50 O18'
_cod_database_code               4102321