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_7127657
_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         'C27.50 H17.50 B Cl7.50 N O2'
_chemical_formula_sum            'C27.5 H17.5 B Cl7.5 N O2'
_chemical_formula_weight         670.61
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2020-11-21 deposited with the CCDC.	2020-12-18 downloaded from the CCDC.
;
_cell_angle_alpha                86.851(2)
_cell_angle_beta                 73.687(2)
_cell_angle_gamma                74.975(2)
_cell_formula_units_Z            2
_cell_length_a                   9.5439(2)
_cell_length_b                   10.6657(2)
_cell_length_c                   14.8023(3)
_cell_measurement_reflns_used    6883
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      30.8750
_cell_measurement_theta_min      1.9600
_cell_volume                     1396.40(5)
_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_molecular_graphics    'CrystalStructure 4.2'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.967
_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  0.0145
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_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_point_group_measured_fraction_full 0.985
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_diffrn_reflns_theta_max         27.499
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_exptl_absorpt_coefficient_mu    0.788
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94640
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.219
_exptl_crystal_size_mid          0.110
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_refine_diff_density_max         0.652
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_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6203
_refine_ls_number_restraints     91
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0634
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_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0694P)^2^+2.0816P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1521
_refine_ls_wR_factor_ref         0.1579
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5340
_reflns_number_total             6203
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc07804b2.cif
_cod_data_source_block           v20200118_nakazato_1_a
_cod_depositor_comments
'Adding full bibliography for 7127657--7127658.cif.'
_cod_original_formula_sum        'C27.50 H17.50 B Cl7.50 N O2'
_cod_database_code               7127657
_shelxl_version_number           2014-3
_shelx_res_checksum              77146