Substituent engineering of the diboron molecular architecture for a nondoped and ultrathin emitting layer.
Wu, Tien-Lin; Lei, Jian; Hsieh, Chia-Min; Chen, Yi-Kuan; Huang, Pei-Yun; Lai, Po-Ting; Chou, Tsu-Yu; Lin, Wei-Chen; Chen, Wei; Yu, Chi-Hua; Hsu, Liang-Yan; Lin, Hao-Wu; Cheng, Chien-Hong; Chemical science 13 (2022) 12996–13005; doi:10.1039/d2sc04725j

data_1567896
_publ_section_title
;
 Substituent engineering of the diboron molecular architecture for a
 nondoped and ultrathin emitting layer.
;
_journal_issue                   44
_journal_name_full               'Chemical science'
_journal_page_first              12996
_journal_page_last               13005
_journal_paper_doi               10.1039/d2sc04725j
_journal_volume                  13
_journal_year                    2022
_chemical_formula_sum            'C68 H72 B2 N2'
_chemical_formula_weight         938.89
_chemical_name_common            tBuCzDBA
_chemical_name_systematic
5,10-bis(4-(3,6-di-tert-butyl-9H-carbazol-9-yl)-2,6-dimethylphenyl)-5,10-diboranthrene
_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_block_doi                 10.5517/ccdc.csd.cc2d67sn
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2022-09-30 deposited with the CCDC.	2022-11-03 downloaded from the CCDC.
;
_cell_angle_alpha                85.521(2)
_cell_angle_beta                 89.469(2)
_cell_angle_gamma                89.876(2)
_cell_formula_units_Z            2
_cell_length_a                   9.5981(5)
_cell_length_b                   11.9160(5)
_cell_length_c                   25.0597(11)
_cell_measurement_reflns_used    5902
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.4017
_cell_measurement_theta_min      2.2801
_cell_volume                     2857.2(2)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            46194
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.432
_diffrn_reflns_theta_min         0.815
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  0.9485
_exptl_absorpt_correction_T_min  0.8865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.091
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Lump
_exptl_crystal_F_000             1008
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method Sublimation
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     745
_refine_ls_number_reflns         11610
_refine_ls_number_restraints     264
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1122
_refine_ls_R_factor_gt           0.0679
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0866P)^2^+1.2121P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1756
_refine_ls_wR_factor_ref         0.2002
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7168
_reflns_number_total             11610
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc04725j2.cif
_cod_data_source_block           171130lt_0m_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1567894--1567896.cif.
;
_cod_database_code               1567896
_shelxl_version_number           2014/6
_shelx_res_checksum              389
_shelx_hkl_checksum              50379