3,3'- and 4,4'-biphenylene-bridged subporphyrin dimers.
Inokuma, Yasuhide; Osuka, Atsuhiro; Organic letters 10 (2008) 5561–5564; doi:10.1021/ol8023924

data_1504982
_publ_section_title
;
 3,3'- and 4,4'-biphenylene-bridged subporphyrin dimers.
;
_journal_issue                   24
_journal_name_full               'Organic letters'
_journal_page_first              5561
_journal_page_last               5564
_journal_paper_doi               10.1021/ol8023924
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C68 H46 B2 N6 O2, C H2 Cl2'
_chemical_formula_sum            'C69 H48 B2 Cl2 N6 O2'
_chemical_formula_weight         1085.65
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 103.446(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.866(4)
_cell_length_b                   19.507(7)
_cell_length_c                   12.211(5)
_cell_measurement_reflns_used    16452
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.0
_cell_volume                     2749.0(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 5.00
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21260
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.173
_exptl_absorpt_correction_T_max  0.9581
_exptl_absorpt_correction_T_min  0.9034
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            amber
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.149
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         4829
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.1116
_refine_ls_R_factor_gt           0.0822
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1582P)^2^+2.1157P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2517
_refine_ls_wR_factor_ref         0.2784
_reflns_number_gt                3322
_reflns_number_total             4829
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol8023924_si_003.cif
_cod_data_source_block           s-4-bpd
_cod_original_cell_volume        2748.9(17)
_cod_database_code               1504982