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_7121696
_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 O S2'
_chemical_formula_weight         486.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-05-05 deposited with the CCDC.
2018-05-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.92(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.257(4)
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_cell_length_c                   13.405(3)
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_cell_measurement_theta_min      1.92
_cell_volume                     1386.3(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  ccd
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0609
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4286
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_diffrn_reflns_point_group_measured_fraction_max 0.688
_diffrn_reflns_theta_full        25.007
_diffrn_reflns_theta_max         25.007
_diffrn_reflns_theta_min         1.927
_exptl_absorpt_coefficient_mu    0.214
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_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         1.128
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.133
_refine_ls_abs_structure_details
;
 Flack x determined using 429 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.05(10)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3365
_refine_ls_number_restraints     7
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_refine_ls_R_factor_all          0.1382
_refine_ls_R_factor_gt           0.1045
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2953
_refine_ls_wR_factor_ref         0.3326
_reflns_Friedel_coverage         0.287
_reflns_Friedel_fraction_full    0.333
_reflns_Friedel_fraction_max     0.332
_reflns_number_gt                2316
_reflns_number_total             3365
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc01748d2.cif
_cod_data_source_block           8
_cod_depositor_comments
'Adding full bibliography for 7121695--7121697.cif.'
_cod_database_code               7121696
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.954
_shelx_estimated_absorpt_t_max   0.962
_shelx_res_checksum              17793