Structural, Spectroscopic, and Reactivity Comparison of Xanthene- and Dibenzofuran-Bridged Cofacial Bisporphyrins
Christopher J. Chang; Erin A. Baker; Bradford J. Pistorio; Yongqi Deng; Zhi-Heng Loh; Scott E. Miller; Scott D. Carpenter; Daniel G. Nocera; Inorganic Chemistry 41 (2002) 3102–3109; doi:10.1021/ic0111029

data_4318076
_publ_section_title
;
 Structural, Spectroscopic, and Reactivity Comparison of Xanthene- and
 Dibenzofuran-Bridged Cofacial Bisporphyrins
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3102
_journal_page_last               3109
_journal_paper_doi               10.1021/ic0111029
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C80 H83 N8 O2'
_chemical_formula_weight         1188.54
_chemical_name_common            'H4 DPD'
_chemical_name_systematic
;
   ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 94.554(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.666(2)
_cell_length_b                   13.6749(14)
_cell_length_c                   42.084(4)
_cell_measurement_temperature    293(2)
_cell_volume                     13003(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0534
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            25700
_diffrn_reflns_theta_full        23.29
_diffrn_reflns_theta_max         23.29
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    0.073
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5080
_refine_diff_density_max         1.036
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     874
_refine_ls_number_reflns         9347
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0763
_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^)+(0.0698P)^2^+24.6610P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1708
_refine_ls_wR_factor_ref         0.1799
_reflns_number_gt                7533
_reflns_number_total             9347
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0111029_2.cif
_cod_data_source_block           000241m
_cod_database_code               4318076