Simultaneously enhancing the planarity and electron-donating capability of donors for through-space charge transfer TADF towards deep-red emission.
Song, Xiu-Fang; Jiang, Chenglin; Li, Nengquan; Miao, Jingsheng; Li, Kai; Yang, Chuluo; Chemical science 14 (2023) 12246–12254; doi:10.1039/d3sc04264b

data_1570135
_publ_section_title
;
 Simultaneously enhancing the planarity and electron-donating capability
 of donors for through-space charge transfer TADF towards deep-red
 emission.
;
_journal_issue                   43
_journal_name_full               'Chemical science'
_journal_page_first              12246
_journal_page_last               12254
_journal_paper_doi               10.1039/d3sc04264b
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C H Cl3, C78 H52 N6 O3'
_chemical_formula_sum            'C79 H53 Cl3 N6 O3'
_chemical_formula_weight         1240.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-07-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-11-30 deposited with the CCDC.	2023-10-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.426(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0796(4)
_cell_length_b                   32.0909(10)
_cell_length_c                   13.9618(4)
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    170
_cell_measurement_theta_max      62.502
_cell_measurement_theta_min      2.754
_cell_volume                     5811.1(3)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      170.0
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25160
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        62.578
_diffrn_reflns_theta_max         62.578
_diffrn_reflns_theta_min         3.477
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.914
_exptl_absorpt_correction_T_max  0.7522
_exptl_absorpt_correction_T_min  0.6063
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0713 before and 0.0527 after correction. The Ratio of minimum to maximum transmission is 0.8060. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_description       block
_exptl_crystal_F_000             2576
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.759
_refine_diff_density_min         -1.204
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.263
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     826
_refine_ls_number_reflns         9074
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.263
_refine_ls_R_factor_all          0.1163
_refine_ls_R_factor_gt           0.0947
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_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          0.2807
_refine_ls_wR_factor_ref         0.3027
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7182
_reflns_number_total             9074
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc04264b2.cif
_cod_data_source_block           cu_2022631_0m
_cod_depositor_comments
'Adding full bibliography for 1570134--1570135.cif.'
_cod_database_code               1570135
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.910
_shelx_estimated_absorpt_t_min   0.803
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C79(H79)
2.b Aromatic/amide H refined with riding coordinates:
 C63(H63), C61(H61), C45(H45), C33(H33), C20(H20), C24(H24), C22(H22),
 C68(H68), C17(H17), C48(H48), C5(H5), C35(H35), C43(H43), C18(H18), C13(H13),
 C70(H70), C42(H42), C3(H3), C12(H12), C69(H69), C2(H2), C11(H11), C4(H4),
 C10(H10), C51(H51), C49(H49), C50(H50), C60(H60), C77(H77), C57(H57), C59(H59),
  C58(H58), C75(H75), C76(H76)
2.c Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C30(H30A,H30B,H30C), C28(H28A,H28B,H28C), C39(H39A,H39B,
 H39C), C40(H40A,H40B,H40C), C29(H29A,H29B,H29C)
;
_olex2_submission_special_instructions 'No special instructions were received'