Dynamic bond interactions fine-tune the properties of multiple resonance emitters towards highly efficient narrowband green OLEDs.
Zou, Yang; Yu, Mingxin; Miao, Jingsheng; Huang, Taian; Liao, Shuokun; Cao, Xiaosong; Yang, Chuluo; Chemical science 14 (2023) 3326–3331; doi:10.1039/d3sc00246b

data_1568563
_publ_section_title
;
 Dynamic bond interactions fine-tune the properties of multiple resonance
 emitters towards highly efficient narrowband green OLEDs.
;
_journal_issue                   12
_journal_name_full               'Chemical science'
_journal_page_first              3326
_journal_page_last               3331
_journal_paper_doi               10.1039/d3sc00246b
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         '2(C H2 Cl2), C51 H52 B N3'
_chemical_formula_sum            'C53 H56 B Cl4 N3'
_chemical_formula_weight         887.61
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2020-10-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-08-01 deposited with the CCDC.	2023-02-28 downloaded from the CCDC.
;
_cell_angle_alpha                77.6420(10)
_cell_angle_beta                 77.5490(10)
_cell_angle_gamma                83.5820(10)
_cell_formula_units_Z            2
_cell_length_a                   11.4044(4)
_cell_length_b                   11.6590(4)
_cell_length_c                   18.3508(6)
_cell_measurement_reflns_used    6370
_cell_measurement_temperature    120
_cell_measurement_theta_max      26.360
_cell_measurement_theta_min      2.317
_cell_volume                     2321.88(14)
_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    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      120.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_unetI/netI     0.0776
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26851
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.417
_diffrn_reflns_theta_min         1.966
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.295
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0840 before and 0.0599 after correction. The Ratio of minimum to maximum transmission is 0.9337. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.233
_refine_diff_density_min         -0.856
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         9455
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.1490
_refine_ls_R_factor_gt           0.0969
_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^)+(0.1482P)^2^+5.9975P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2507
_refine_ls_wR_factor_ref         0.3011
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5978
_reflns_number_total             9455
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc00246b2.cif
_cod_data_source_block           1020hta1_0m
_cod_depositor_comments
'Adding full bibliography for 1568563--1568564.cif.'
_cod_database_code               1568563
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.985
_shelx_estimated_absorpt_t_min   0.957
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H44-H24
 2.2 with sigma of 0.02
 H13-H26
 2.2 with sigma of 0.02
 H26-H13
 2.5 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C53(H53A,H53B), C52(H52A,H52B)
3.b Aromatic/amide H refined with riding coordinates:
 C26(H26), C10(H10), C37(H37), C15(H15), C6(H6), C35(H35), C28(H28), C47(H47),
 C44(H44), C24(H24), C45(H45), C29(H29), C30(H30), C31(H31), C13(H13), C14(H14)
3.c Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C), C40(H40A,H40B,H40C), C39(H39A,H39B,H39C), C50(H50A,H50B,
 H50C), C19(H19A,H19B,H19C), C51(H51A,H51B,H51C), C18(H18A,H18B,H18C), C49(H49A,
 H49B,H49C), C20(H20A,H20B,H20C), C4(H4A,H4B,H4C), C1(H1A,H1B,H1C), C2(H2A,H2B,
 H2C)
;
_olex2_submission_special_instructions 'No special instructions were received'