Anion Binding in the C3v-Symmetric Cavity of a Protonated Tripodal Amine Receptor: Potentiometric and Single Crystal X-ray Studies
Purnandhu Bose; I. Ravikumar; Pradyut Ghosh; Inorganic Chemistry 50 (2011) 10693–10702; doi:10.1021/ic2011502

data_4326607
_publ_section_title
;
 Anion Binding in the C3v-Symmetric Cavity of a Protonated Tripodal Amine
 Receptor: Potentiometric and Single Crystal X-ray Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10693
_journal_page_last               10702
_journal_paper_doi               10.1021/ic2011502
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C41 H38 F15 N5 O9 S2'
_chemical_formula_weight         1093.88
_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                85.038(5)
_cell_angle_beta                 88.786(6)
_cell_angle_gamma                84.381(6)
_cell_formula_units_Z            2
_cell_length_a                   8.132(3)
_cell_length_b                   15.167(6)
_cell_length_c                   19.121(7)
_cell_measurement_temperature    100(2)
_cell_volume                     2338.0(15)
_computing_cell_refinement       'BRUKER APEX II'
_computing_data_collection       'BRUKER APEX II'
_computing_data_reduction        'BRUKER AXS SAINT'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'MERCURY 2.2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'BRUKER CCD AREA DETECTOR'
_diffrn_measurement_method       'OMEGA SCAN'
_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  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8367
_diffrn_reflns_theta_full        16.13
_diffrn_reflns_theta_max         16.13
_diffrn_reflns_theta_min         1.07
_exptl_absorpt_coefficient_mu    0.233
_exptl_absorpt_correction_T_max  0.9816
_exptl_absorpt_correction_T_min  0.9085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.209
_refine_diff_density_min         -0.151
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     651
_refine_ls_number_reflns         2333
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0618P)^2^+1.8739P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.1197
_reflns_number_gt                1744
_reflns_number_total             2333
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2011502_si_005.cif
_cod_data_source_block           rk_iacs_1_0m
_cod_original_cell_volume        2337.9(15)
_cod_database_code               4326607