Complexation of 2,7-diazapyrene with boron for structural and electronic tuning.
Nakazato, Takumi; Shinokubo, Hiroshi; Miyake, Yoshihiro; Chemical communications (Cambridge, England) 57 (2021) 327–330; doi:10.1039/d0cc07804b

data_7127658
_publ_section_title
;
 Complexation of 2,7-diazapyrene with boron for structural and electronic
 tuning.
;
_journal_issue                   3
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              327
_journal_page_last               330
_journal_paper_doi               10.1039/d0cc07804b
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C60.50 H42 B2 N2 O4'
_chemical_formula_sum            'C60.5 H42 B2 N2 O4'
_chemical_formula_weight         882.58
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-11-21 deposited with the CCDC.	2020-12-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.3635(5)
_cell_length_b                   15.4653(5)
_cell_length_c                   16.2291(6)
_cell_measurement_reflns_used    13602
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      31.1000
_cell_measurement_theta_min      1.7960
_cell_volume                     4358.0(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_unetI/netI     0.0642
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            41429
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_min         2.164
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40400
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'fluorescent dark orange'
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_description       block
_exptl_crystal_F_000             1844
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.027
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details
;
 Flack x determined using 3045 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     726
_refine_ls_number_reflns         12268
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.1026
_refine_ls_R_factor_gt           0.0766
_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^)+(0.0634P)^2^+4.0639P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1712
_refine_ls_wR_factor_ref         0.1836
_reflns_Friedel_coverage         0.799
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.947
_reflns_number_gt                9442
_reflns_number_total             12268
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc07804b2.cif
_cod_data_source_block           nakazato_a
_cod_depositor_comments
'Adding full bibliography for 7127657--7127658.cif.'
_cod_original_formula_sum        'C60.50 H42 B2 N2 O4'
_cod_database_code               7127658
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              15418