Direct Observation of the "Pac-Man" Effect from Dibenzofuran-Bridged Cofacial Bisporphyrins
Yongqi Deng; Christopher J. Chang; Daniel G. Nocera; Journal of the American Chemical Society 122 (2000) 410–411; doi:10.1021/ja992955r

data_4115880
_publ_section_title
;
 Direct Observation of the "Pac-Man" Effect from Dibenzofuran-Bridged
 Cofacial Bisporphyrins
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              410
_journal_page_last               411
_journal_paper_doi               10.1021/ja992955r
_journal_volume                  122
_journal_year                    2000
_chemical_formula_sum            'C81 H84 Cl3 Fe2 N8 O4'
_chemical_formula_weight         1451.61
_chemical_name_common            'Fe2DPDO 3'
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                   13.896(2)
_cell_length_b                   15.476(3)
_cell_length_c                   33.440(7)
_cell_measurement_temperature    183(2)
_cell_volume                     7191(2)
_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      183(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         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            21224
_diffrn_reflns_theta_full        20.00
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    0.572
_exptl_absorpt_correction_T_max  0.5856
_exptl_absorpt_correction_T_min  0.5264
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_F_000             3044
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.008(19)
_refine_ls_extinction_coef       0.0035(3)
_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   1.153
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     897
_refine_ls_number_reflns         6699
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.497
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+6.7353P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1180
_reflns_number_gt                6519
_reflns_number_total             6699
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja992955r_2.cif
_cod_data_source_block           C81H84Cl3Fe2N8O4
_cod_original_cell_volume        7192(2)
_cod_database_code               4115880