Assembled structures of dipyrrins and their oligomers bridged by dioxy-boron moieties.
Maeda, Hiromitsu; Nishimura, Yuki; Hiroto, Satoru; Shinokubo, Hiroshi; Dalton transactions (Cambridge, England : 2003) 42 (2013) 15885–15888; doi:10.1039/c3dt50783a

data_7023141
_publ_section_title
;
 Assembled structures of dipyrrins and their oligomers bridged by
 dioxy-boron moieties.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15885
_journal_page_last               15888
_journal_paper_doi               10.1039/c3dt50783a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C32 H32 B2 F4 N4, 2(C H Cl3) '
_chemical_formula_sum            'C34 H34 B2 Cl6 F4 N4'
_chemical_formula_weight         808.97
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                70.3780(18)
_cell_angle_beta                 73.462(2)
_cell_angle_gamma                86.088(2)
_cell_formula_units_Z            1
_cell_length_a                   6.9862(2)
_cell_length_b                   11.3882(3)
_cell_length_c                   12.5660(4)
_cell_measurement_temperature    93(2)
_cell_volume                     902.33(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_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           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0762
_diffrn_reflns_av_sigmaI/netI    0.0883
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9206
_diffrn_reflns_theta_full        68.23
_diffrn_reflns_theta_max         68.23
_diffrn_reflns_theta_min         3.89
_exptl_absorpt_coefficient_mu    4.797
_exptl_absorpt_correction_T_max  0.6455
_exptl_absorpt_correction_T_min  0.4471
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             414
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3206
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0546
_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^)+(0.0610P)^2^+0.1753P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1327
_refine_ls_wR_factor_ref         0.1539
_reflns_number_gt                2207
_reflns_number_total             3206
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50783a.txt
_cod_data_source_block           01109ma
_cod_original_cell_volume        902.32(5)
_cod_database_code               7023141