Positional isomerism effect of spirobifluorene and terpyridine moieties of “(A)n–D–(A)n” type electron transport materials for long-lived and highly efficient TADF-PhOLEDs
Bian, Mengying; Wang, Yuanxun; Guo, Xuan; Lv, Fang; Chen, Zhijian; Duan, Lian; Bian, Zuqiang; Liu, Zhiwei; Geng, Hua; Xiao, Lixin; Journal of Materials Chemistry C 6 (2018) 10276–; doi:10.1039/C8TC03796E

data_7237496
_publ_section_title
;
 Positional isomerism effect of spirobifluorene and terpyridine moieties
 of &#x201C;(A)n--D--(A)n&#x201D; type electron transport materials for
 long-lived and highly efficient TADF-PhOLEDs
;
_journal_issue                   38
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              10276
_journal_paper_doi               10.1039/C8TC03796E
_journal_volume                  6
_journal_year                    2018
_chemical_formula_sum            'C57 H38 Cl4 N6'
_chemical_formula_weight         948.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-07-31 deposited with the CCDC.
2018-08-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 129.729(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.5621(10)
_cell_length_b                   24.2721(18)
_cell_length_c                   12.7702(7)
_cell_measurement_reflns_used    3840
_cell_measurement_temperature    179.99(10)
_cell_measurement_theta_max      27.9780
_cell_measurement_theta_min      2.6710
_cell_volume                     4663.3(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      179.99(10)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12016
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        23.253
_diffrn_reflns_theta_max         23.253
_diffrn_reflns_theta_min         2.668
_exptl_absorpt_coefficient_mu    0.301
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_description       sheet-like
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.457
_refine_diff_density_min         -1.147
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         3351
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1371
_refine_ls_R_factor_gt           0.1018
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+60.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2208
_refine_ls_wR_factor_ref         0.2426
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2366
_reflns_number_total             3351
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tc03796e2.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7237496
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              13816
_shelx_hkl_checksum              71826