Reductive coupling and protonation leading to diboron corroles with a B-H-B bridge.
Albrett, Amelia M.; Boyd, Peter D. W.; Clark, George R.; Gonzalez, Emmanuel; Ghosh, Abhik; Brothers, Penelope J.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 4032–4034; doi:10.1039/c002885c

data_7025704
_publ_section_title
;
 Reductive coupling and protonation leading to diboron corroles with a
 B-H-B bridge.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4032
_journal_page_last               4034
_journal_paper_doi               10.1039/c002885c
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C49 H34 B2 N4'
_chemical_formula_sum            'C49 H34 B2 N4'
_chemical_formula_weight         700.42
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_audit_update_record
;
2006-10-27 # Formatted by publCIF
;
_cell_angle_alpha                84.481(3)
_cell_angle_beta                 87.622(3)
_cell_angle_gamma                72.809(3)
_cell_formula_units_Z            2
_cell_length_a                   10.4177(5)
_cell_length_b                   13.2951(7)
_cell_length_c                   13.4871(6)
_cell_measurement_reflns_used    1743
_cell_measurement_temperature    89(2)
_cell_measurement_theta_max      22.82
_cell_measurement_theta_min      2.20
_cell_volume                     1776.13(15)
_computing_cell_refinement       'SAINT (Bruker, 1995)'
_computing_data_collection       'SMART (Bruker, 1995)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Ortep-III (Burnett & Johnson, 1996)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      89(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII SMART CCD'
_diffrn_measurement_method       'Area detector \w 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  0.0476
_diffrn_reflns_av_sigmaI/netI    0.1388
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            42529
_diffrn_reflns_theta_full        27.95
_diffrn_reflns_theta_max         27.95
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.204
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         8491
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1749
_refine_ls_R_factor_gt           0.0748
_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^)+(0.0940P)^2^+0.2478P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1632
_refine_ls_wR_factor_ref         0.2064
_reflns_number_gt                4150
_reflns_number_total             8491
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c002885c.txt
_cod_data_source_block           ama432_0m
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7025704