The influence of the axial group on the crystal structures of boron subphthalocyanines.
Zigelstein, Rachel; Lough, Alan J.; Bender, Timothy P.; Acta crystallographica. Section C, Structural chemistry 80 (2024) –; doi:10.1107/S2053229624006934

data_2312614
_publ_section_title
;
 The influence of the axial group on the crystal structures of boron
 subphthalocyanines.
;
_journal_coeditor_code           DG3059
_journal_issue                   10
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S2053229624006934
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'C31 H19 B N6 S'
_chemical_formula_moiety         'C31 H19 B N6 S'
_chemical_formula_sum            'C31 H19 B N6 S'
_chemical_formula_weight         518.39
_chemical_name_systematic
;
(4-Methylbenzenethiolato)(subphthalocyaninato)boron
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2019/1
_cell_angle_alpha                90
_cell_angle_beta                 114.838(4)
_cell_angle_gamma                90
_cell_formula_units_Z            24
_cell_length_a                   49.653(4)
_cell_length_b                   12.1268(10)
_cell_length_c                   27.559(2)
_cell_measurement_reflns_used    6283
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      62.47
_cell_measurement_theta_min      3.53
_cell_volume                     15059(2)
_computing_cell_refinement
;
APEX4 (Bruker, 2021)
;
_computing_data_collection
;
APEX4 (Bruker, 2021)
;
_computing_data_reduction
;
APEX4 (Bruker, 2021)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2019 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT2018 (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CMOS PHOTON II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0905
_diffrn_reflns_av_unetI/netI     0.0856
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12819
_diffrn_reflns_theta_full        66.326
_diffrn_reflns_theta_max         66.326
_diffrn_reflns_theta_min         1.961
_diffrn_source                   'Incoatec ImuS with multi-layer optics'
_exptl_absorpt_coefficient_mu    1.410
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6328
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_description       plate
_exptl_crystal_F_000             6432
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.894
_refine_diff_density_min         -0.569
_refine_ls_extinction_coef       0.00058(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2019 (Sheldrick, 2015<i>b</i>)
;
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1059
_refine_ls_number_reflns         12819
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.1172
_refine_ls_R_factor_gt           0.0978
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0341P)^2^+145.1404P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2329
_refine_ls_wR_factor_ref         0.2419
_reflns_number_gt                10107
_reflns_number_total             12819
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dg3059.cif
_cod_data_source_block           d23112_a_tw_sq
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2312614
_shelx_estimated_absorpt_t_min   0.694
_shelx_estimated_absorpt_t_max   0.972
_shelx_hkl_checksum              6392
_shelx_res_checksum              77550
_shelx_fab_checksum              97634