Fully fused boron-doped polycyclic aromatic hydrocarbons: their synthesis, structure–property relationships, and self-assembly behavior in aqueous media
Narita, Hiroki; Choi, Heekyoung; Ito, Masato; Ando, Naoki; Ogi, Soichiro; Yamaguchi, Shigehiro; Chemical Science 13 (2022) 1484–1491; doi:10.1039/D1SC06710A

data_1565922
_publ_section_title
;
 Fully fused boron-doped polycyclic aromatic hydrocarbons: their
 synthesis, structure--property relationships, and self-assembly behavior
 in aqueous media
;
_journal_issue                   5
_journal_name_full               'Chemical Science'
_journal_page_first              1484
_journal_page_last               1491
_journal_paper_doi               10.1039/D1SC06710A
_journal_volume                  13
_journal_year                    2022
_chemical_formula_moiety         'C49 H37 B Cl2 O2'
_chemical_formula_sum            'C49 H37 B Cl2 O2'
_chemical_formula_weight         739.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2021-11-26 deposited with the CCDC.	2022-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.6850(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.02130(10)
_cell_length_b                   12.4023(2)
_cell_length_c                   32.9897(6)
_cell_measurement_reflns_used    22674
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.4140
_cell_measurement_theta_min      1.6390
_cell_volume                     3678.72(10)
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'PILATUS3 X CdTe 1M'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.4137
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            82231
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        14.372
_diffrn_reflns_theta_max         15.580
_diffrn_reflns_theta_min         1.443
_diffrn_source                   'SPring-8 BL02B1 beamline'
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57289
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_description       plate
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.766
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     521
_refine_ls_number_reflns         8423
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0681
_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^)+(0.0503P)^2^+4.0321P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1675
_refine_ls_wR_factor_ref         0.1695
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8024
_reflns_number_total             8423
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc06710a2.cif
_cod_data_source_block           compd_10a
_cod_depositor_comments
'Adding full bibliography for 1565922--1565925.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1565922
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.994
_shelx_estimated_absorpt_t_max   0.999
_exptl_absorpt_special_details
;
 ?
;
_shelx_res_checksum              25396
_shelx_hkl_checksum              62920