Hosting Fullerenes by Dynamic Bond Formation with an Iridium Porphyrin Cyclic Dimer: A "Chemical Friction" for Rotary Guest Motions
Makoto Yanagisawa; Kentaro Tashiro; Mikio Yamasaki; Takuzo Aida; Journal of the American Chemical Society 129 (2007) 11912–11913; doi:10.1021/ja0747526

data_4109966
_publ_section_title
;
 Hosting Fullerenes by Dynamic Bond Formation with an Iridium Porphyrin
 Cyclic Dimer: A "Chemical Friction" for Rotary Guest Motions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11912
_journal_page_last               11913
_journal_paper_doi               10.1021/ja0747526
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C194 H178 Ir2 N8 O4, 4(C H2 Cl2)'
_chemical_formula_sum            'C198 H186 Cl8 Ir2 N8 O4'
_chemical_formula_weight         3409.76
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 96.9055(17)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   18.048(2)
_cell_length_b                   30.881(4)
_cell_length_c                   28.104(4)
_cell_measurement_reflns_used    225
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      3.0
_cell_volume                     15550(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR2004
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            81369
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_exptl_absorpt_coefficient_mu    1.916
_exptl_absorpt_correction_T_max  0.682
_exptl_absorpt_correction_T_min  0.589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_description       block
_exptl_crystal_F_000             7008.00
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         5.35
_refine_diff_density_min         -2.15
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     1004
_refine_ls_number_reflns         19132
_refine_ls_number_restraints     47
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0571P)^2^+125.2549P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1184
_reflns_number_gt                17945
_reflns_number_total             19132
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja0747526si20070628_011925.cif
_cod_data_source_block           '__sc0110'
_cod_original_formula_sum        'C198 H186 Cl8 Ir2 N8 O4 '
_cod_database_code               4109966