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_7121697
_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            'C33 H26 B2 Cl2 N2'
_chemical_formula_weight         543.08
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-05-05 deposited with the CCDC.
2018-05-18 downloaded from the CCDC.
;
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_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   25.540(7)
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_cell_volume                     2826.2(15)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0752
_diffrn_reflns_av_unetI/netI     0.1166
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_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -11
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_diffrn_reflns_limit_l_min       -30
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_diffrn_reflns_point_group_measured_fraction_full 0.992
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_diffrn_reflns_theta_max         24.994
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_exptl_absorpt_coefficient_mu    0.255
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_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         0.338
_refine_diff_density_min         -0.432
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_refine_ls_abs_structure_details
;
 Flack x determined using 527 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.28(12)
_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         4933
_refine_ls_number_restraints     61
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_refine_ls_R_factor_all          0.1952
_refine_ls_R_factor_gt           0.0954
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1833P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2520
_refine_ls_wR_factor_ref         0.3313
_reflns_Friedel_coverage         0.735
_reflns_Friedel_fraction_full    0.983
_reflns_Friedel_fraction_max     0.983
_reflns_number_gt                2165
_reflns_number_total             4933
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc01748d2.cif
_cod_data_source_block           7
_cod_depositor_comments
'Adding full bibliography for 7121695--7121697.cif.'
_cod_original_cell_volume        2826.3(15)
_cod_database_code               7121697
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.946
_shelx_estimated_absorpt_t_max   0.955
_shelx_res_checksum              86514