B/N-Doped p-Arylenevinylene Chromophores: Synthesis, Properties, and Microcrystal Electron Crystallographic Study
Lu, Hua; Nakamuro, Takayuki; Yamashita, Keitaro; Yanagisawa, Haruaki; Nureki, Osamu; Kikkawa, Masahide; Gao, Han; Tian, Jiangwei; Shang, Rui; Nakamura, Eiichi; Journal of the American Chemical Society  (2020) –; doi:10.1021/jacs.0c10337

data_4135310
_publ_section_title
;
 B/N-Doped p-Arylenevinylene Chromophores: Synthesis, Properties, and
 Microcrystal Electron Crystallographic Study
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c10337
_journal_year                    2020
_chemical_formula_sum            'C102 B2 N2'
_chemical_formula_weight         1274.66
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                76.4(2)
_cell_angle_beta                 82.4(2)
_cell_angle_gamma                76.5(2)
_cell_formula_units_Z            1
_cell_length_a                   10.54(4)
_cell_length_b                   13.48(5)
_cell_length_c                   14.6(1)
_cell_measurement_reflns_used    21572
_cell_measurement_temperature    100
_cell_measurement_theta_max      0.024583211733
_cell_measurement_theta_min      0.00171483016362
_cell_volume                     1954(17)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100
_diffrn_detector_type            'Ceta 16M'
_diffrn_measured_fraction_theta_full 0.930
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'Talos Arctica G2'
_diffrn_radiation_type           '200 keV electrons'
_diffrn_radiation_wavelength     0.0251
_diffrn_reflns_av_R_equivalents  0.2291
_diffrn_reflns_av_unetI/netI     0.3354
_diffrn_reflns_Laue_measured_fraction_full 0.930
_diffrn_reflns_Laue_measured_fraction_max 0.930
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            73466
_diffrn_reflns_point_group_measured_fraction_full 0.930
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_theta_full        0.757
_diffrn_reflns_theta_max         0.757
_diffrn_reflns_theta_min         0.099
_exptl_absorpt_coefficient_mu    0.063
_exptl_crystal_density_diffrn    1.087
_exptl_crystal_description       'flat microcrystals'
_refine_diff_density_max         1.139
_refine_diff_density_min         -0.874
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.320
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         4406
_refine_ls_number_restraints     736
_refine_ls_restrained_S_all      2.196
_refine_ls_R_factor_all          0.3542
_refine_ls_R_factor_gt           0.2429
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_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          0.5948
_refine_ls_wR_factor_ref         0.6149
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2303
_reflns_number_total             4406
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c10337_si_003.cif
_cod_data_source_block           xscale
_cod_original_cell_volume        1947
_cod_database_code               4135310
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              4482
_shelx_hkl_checksum              97224