A Cationic Guest in a 24+ Cationic Host
Jean-Pascal Bourgeois; Makoto Fujita; Masaki Kawano; Shigeru Sakamoto; Kentaro Yamaguchi; Journal of the American Chemical Society 125 (2003) 9260–9261; doi:10.1021/ja0349002

data_4114026
_publ_contact_author             'Makoto Fujita'
_publ_contact_author_email       mfujita@appchem.t.u-tokyo.ac.jp
_publ_section_title
;
 A Cationic Guest in a 24+ Cationic Host
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9260
_journal_page_last               9261
_journal_paper_doi               10.1021/ja0349002
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C117.75 H88 B2 F39.5 N24.5 O46.63 Pd6 S10.5'
_chemical_formula_weight         4339.28
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 104.308(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   39.300(6)
_cell_length_b                   37.740(6)
_cell_length_c                   25.965(4)
_cell_measurement_reflns_used    1024
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      2
_cell_volume                     37316(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT & SADABS'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART1000 CCD area detector system'
_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  0.1130
_diffrn_reflns_av_sigmaI/netI    0.1576
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            118548
_diffrn_reflns_theta_full        27.59
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         1.66
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.797
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_description       cubic
_exptl_crystal_F_000             17188
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.80
_exptl_crystal_size_min          0.80
_refine_diff_density_max         3.031
_refine_diff_density_min         -1.332
_refine_diff_density_rms         0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    ride
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1738
_refine_ls_number_reflns         42630
_refine_ls_number_restraints     1620
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.2531
_refine_ls_R_factor_gt           0.1087
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2922
_refine_ls_wR_factor_ref         0.3994
_reflns_number_gt                17214
_reflns_number_total             42630
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0349002si20030227_051827.cif
_cod_data_source_block           jpto08
_cod_original_formula_sum
'C117.75 H88 B2 F39.50 N24.50 O46.63 Pd6 S10.50'
_cod_database_code               4114026