Pseudohalides of Boron Subphthalocyanine
Andrew S. Paton; Graham E. Morse; David Castelino; Timothy P. Bender; Journal of Organic Chemistry 77 (2012) 2531–2536; doi:10.1021/jo202365x

data_4027011
_publ_contact_author_address
;                       Department of Chemical Engineering and Applied Chemistry
                        University of Toronto
                        200 College St.
                        Ontario
                        Canada
                        M5S 3E5

            Department of Chemistry
            University of Toronto
            80 St. George St.
            Toronto
            Ontario, Canada
            M5S 3H6 
;
_publ_contact_author_email       TIM.BENDER@UTORONTO.CA
_publ_contact_author_name        'Timothy Bender'
_publ_section_title
;
 Pseudohalides of Boron Subphthalocyanine
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2531
_journal_page_last               2536
_journal_paper_doi               10.1021/jo202365x
_journal_volume                  77
_journal_year                    2012
_chemical_formula_moiety         'C31 H19 B N6 O3 S'
_chemical_formula_sum            'C31 H19 B N6 O3 S'
_chemical_formula_weight         566.39
_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
_cell_angle_alpha                93.149(3)
_cell_angle_beta                 105.062(3)
_cell_angle_gamma                100.435(3)
_cell_formula_units_Z            2
_cell_length_a                   8.7086(5)
_cell_length_b                   11.9726(6)
_cell_length_c                   12.5052(7)
_cell_measurement_reflns_used    11545
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      2.6
_cell_volume                     1231.07(12)
_computing_cell_refinement       'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius B.V., 1997-2002)'
_computing_data_reduction        Denzo-SMN
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL V6.1'
_computing_structure_refinement  'SHELXTL V6.1 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150(1)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offsets'
_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  0.0660
_diffrn_reflns_av_sigmaI/netI    0.1103
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11545
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_min         2.56
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.182
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         5596
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1436
_refine_ls_R_factor_gt           0.0675
_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^)+(0.0958P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1534
_refine_ls_wR_factor_ref         0.1931
_reflns_number_gt                3061
_reflns_number_total             5596
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jo202365x_si_001.cif
_cod_data_source_block           k1195
_cod_database_code               4027011