Planar Subporphyrin Borenium Cations
Eiji Tsurumaki; Shin-ya Hayashi; Fook S. Tham; Christopher A. Reed; Atsuhiro Osuka; Journal of the American Chemical Society 133 (2011) 11956–11959; doi:10.1021/ja2056566

data_4106538
_publ_section_title
;
 Planar Subporphyrin Borenium Cations
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11956
_journal_page_last               11959
_journal_paper_doi               10.1021/ja2056566
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C40 H31 B12 Br6 Cl2 N3'
_chemical_formula_weight         1233.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 96.3383(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.5405(11)
_cell_length_b                   22.8781(16)
_cell_length_c                   13.0991(9)
_cell_measurement_reflns_used    9313
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.04
_cell_measurement_theta_min      2.33
_cell_volume                     4628.7(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            99696
_diffrn_reflns_theta_full        29.13
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    5.356
_exptl_absorpt_correction_T_max  0.3029
_exptl_absorpt_correction_T_min  0.2522
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_description       'prism frag'
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.29
_refine_diff_density_max         1.816
_refine_diff_density_min         -0.912
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         12436
_refine_ls_number_restraints     65
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0280
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0504P)^2^+0.8914P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0798
_reflns_number_gt                10355
_reflns_number_total             12436
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja2056566_si_002.cif
_cod_data_source_block           cr364_0m
_cod_database_code               4106538