Selective access to either a doubly boron-doped tetrabenzopentacene or an oxadiborepin from the same precursor
Radtke, Julian; Schickedanz, Kai; Bamberg, Marcel; Menduti, Luigi; Schollmeyer, Dieter; Bolte, Michael; Lerner, Hans-Wolfram; Wagner, Matthias; Chemical Science  (2019) –; doi:10.1039/C9SC03115D

data_1552234
_publ_section_title
;
 Selective access to either a doubly boron-doped tetrabenzopentacene or an
 oxadiborepin from the same precursor
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC03115D
_journal_year                    2019
_chemical_formula_moiety         'C32 H18 B2 Br2 I2'
_chemical_formula_sum            'C32 H18 B2 Br2 I2'
_chemical_formula_weight         837.70
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-06-11 deposited with the CCDC.    2019-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                89.356(5)
_cell_angle_beta                 89.874(5)
_cell_angle_gamma                84.455(5)
_cell_formula_units_Z            4
_cell_length_a                   10.1254(6)
_cell_length_b                   11.9749(7)
_cell_length_c                   23.3063(15)
_cell_measurement_reflns_used    30542
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      54.89
_cell_measurement_theta_min      4.86
_cell_volume                     2812.5(3)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_unetI/netI     0.0774
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            35871
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.194
_diffrn_reflns_theta_min         2.431
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_exptl_absorpt_coefficient_mu    5.099
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.978
_exptl_crystal_description       plate
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.282
_refine_diff_density_min         -1.137
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         12391
_refine_ls_number_restraints     140
_refine_ls_restrained_S_all      0.930
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0567
_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^)+(0.0761P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1259
_refine_ls_wR_factor_ref         0.1424
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7775
_reflns_number_total             12391
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc03115d2.cif
_cod_data_source_block           wa2433
_cod_database_code               1552234
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.478
_shelx_estimated_absorpt_t_max   0.822
_shelx_res_checksum              61016