Porphyrin-Fullerene Host-Guest Chemistry
Dayong Sun; Fook S. Tham; Christopher A. Reed; Leila Chaker; Michael Burgess; Peter D. W. Boyd; Journal of the American Chemical Society 122 (2000) 10704–10705; doi:10.1021/ja002214m

data_4116219
_publ_section_title
;
 Porphyrin-Fullerene Host-Guest Chemistry
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10704
_journal_page_last               10705
_journal_paper_doi               10.1021/ja002214m
_journal_volume                  122
_journal_year                    2000
_chemical_formula_sum            'C209.5 H182 Cl2 N10 Pd2.5'
_chemical_formula_weight         3176.55
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           68
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2a 2ac'
_symmetry_space_group_name_H-M   'C c c 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                   27.863(3)
_cell_length_b                   43.569(3)
_cell_length_c                   29.333(2)
_cell_measurement_temperature    213(2)
_cell_volume                     35609(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1073
_diffrn_reflns_av_sigmaI/netI    0.0706
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            88589
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.336
_exptl_absorpt_correction_T_max  0.9671
_exptl_absorpt_correction_T_min  0.8579
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_description       'Frag. of Plate'
_exptl_crystal_F_000             13264
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.118
_refine_diff_density_min         -0.792
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       0.00177(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1178
_refine_ls_number_reflns         15694
_refine_ls_number_restraints     690
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1281
_refine_ls_R_factor_gt           0.0753
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1494P)^2^+208.3941P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1945
_refine_ls_wR_factor_ref         0.2745
_reflns_number_gt                9949
_reflns_number_total             15694
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja002214m.cif
_cod_data_source_block           ucr50ort
_cod_original_cell_volume        35610(5)
_cod_original_sg_symbol_H-M      'C c c a'
_cod_original_formula_sum        'C209.50 H182 Cl2 N10 Pd2.50'
_cod_database_code               4116219