Energy Transfer in a Mechanically Trapped Exciplex
Jeremy K. Klosterman; Munetaka Iwamura; Tahei Tahara; Makoto Fujita; Journal of the American Chemical Society 131 (2009) 9478–9479; doi:10.1021/ja901674g

data_4104665
_publ_contact_author_address
;Department of Applied Chemistry
Graduate School of Engineering
The University of Tokyo
;
_publ_contact_author_email       mfujita@appchem.t.u-tokyo.ac.jp
_publ_contact_author_fax         +81-3-5841-7257
_publ_contact_author_name        'Makoto Fujita'
_publ_contact_author_phone       +81-3-5841-7259
_publ_section_title
;
 Energy Transfer in a Mechanically Trapped Exciplex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9478
_journal_page_last               9479
_journal_paper_doi               10.1021/ja901674g
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C68 H81 N24 O42.82 Pd3'
_chemical_formula_weight         2238.93
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :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            8
_cell_length_a                   25.993(6)
_cell_length_b                   25.993(6)
_cell_length_c                   31.681(7)
_cell_measurement_temperature    80(2)
_cell_volume                     21405(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      80(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_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    0.0273
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            124006
_diffrn_reflns_theta_full        28.88
_diffrn_reflns_theta_max         28.88
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.590
_exptl_absorpt_correction_T_max  0.9434
_exptl_absorpt_correction_T_min  0.8912
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_F_000             9101
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.270
_refine_diff_density_min         -1.421
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     760
_refine_ls_number_reflns         13444
_refine_ls_number_restraints     462
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.1058
_refine_ls_R_factor_gt           0.0810
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0783P)^2^+277.5285P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2147
_refine_ls_wR_factor_ref         0.2349
_reflns_number_gt                10005
_reflns_number_total             13444
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja901674g_si_001.cif
_cod_data_source_block           i41a
_cod_original_cell_volume        21406(8)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4104665