Synthesis, characterization and properties of aryl-fused bis-BN dihydropyrenes.
Zhang, Jinyun; Liu, Fude; Sun, Zhe; Li, Chenglong; Zhang, Qian; Zhang, Chen; Liu, Zhiqiang; Liu, Xuguang; Chemical communications (Cambridge, England) 54 (2018) 8178–8181; doi:10.1039/c8cc01748d

data_7121695
_publ_section_title
;
 Synthesis, characterization and properties of aryl-fused bis-BN
 dihydropyrenes.
;
_journal_issue                   59
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              8178
_journal_page_last               8181
_journal_paper_doi               10.1039/c8cc01748d
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C28 H20 B2 N2 S2'
_chemical_formula_weight         470.20
_space_group_crystal_system      orthorhombic
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_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-03-02 deposited with the CCDC.
2018-05-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.195(4)
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_cell_length_c                   30.751(9)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.627
_cell_measurement_theta_min      2.477
_cell_volume                     4803(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2188
_diffrn_reflns_av_unetI/netI     0.3457
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            16615
_diffrn_reflns_point_group_measured_fraction_full 0.968
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_diffrn_reflns_theta_full        25.006
_diffrn_reflns_theta_max         25.006
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_exptl_absorpt_coefficient_mu    0.242
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_description       block
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_transmission_factor_max   0.864
_exptl_transmission_factor_min   0.864
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.321
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_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.1(4)
_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.3509
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0641P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2319
_refine_ls_wR_factor_ref         0.3282
_reflns_Friedel_coverage         0.898
_reflns_Friedel_fraction_full    0.935
_reflns_Friedel_fraction_max     0.935
_reflns_number_gt                2133
_reflns_number_total             8208
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc01748d2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7121695--7121697.cif.'
_cod_database_code               7121695
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.949
_shelx_estimated_absorpt_t_max   0.958
_shelx_res_checksum              81164