Cavity-Induced Spin-Spin Interaction between Organic Radicals within a Self-Assembled Coordination Cage
Koji Nakabayashi; Masaki Kawano; Michito Yoshizawa; Shin-ichi Ohkoshi; Makoto Fujita; Journal of the American Chemical Society 126 (2004) 16694–16695; doi:10.1021/ja044445p

data_4113324
_publ_contact_author             'Masaki Kawano'
_publ_contact_author_email       mkawano@appchem.t.u-tokyo.ac.jp
_publ_section_title
;
 Cavity-Induced Spin-Spin Interaction between Organic Radicals within a
 Self-Assembled Coordination Cage
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16694
_journal_page_last               16695
_journal_paper_doi               10.1021/ja044445p
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C149 H96 N48 O76 Pd6'
_chemical_formula_weight         4413.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_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            4
_cell_length_a                   29.162(3)
_cell_length_b                   29.162(3)
_cell_length_c                   30.451(6)
_cell_measurement_reflns_used    35967
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2.3
_cell_volume                     25896(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      80(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  CCD
_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  0.2379
_diffrn_reflns_av_sigmaI/netI    0.1748
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            295168
_diffrn_reflns_theta_full        28.78
_diffrn_reflns_theta_max         28.78
_diffrn_reflns_theta_min         1.55
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.484
_exptl_absorpt_correction_T_max  0.9353
_exptl_absorpt_correction_T_min  0.8804
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_description       cubic
_exptl_crystal_F_000             8840
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.171
_refine_diff_density_min         -0.899
_refine_diff_density_rms         0.170
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1048
_refine_ls_number_reflns         31871
_refine_ls_number_restraints     488
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.2924
_refine_ls_R_factor_gt           0.1504
_refine_ls_shift/su_max          0.070
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1998P)^2^+82.3282P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3338
_refine_ls_wR_factor_ref         0.4164
_reflns_number_gt                12983
_reflns_number_total             31871
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja044445psi20040911_042836.cif
_cod_data_source_block           p43212
_cod_original_cell_volume        25896(7)
_cod_database_code               4113324