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_1568564
_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      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-01-12
_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                90
_cell_angle_beta                 90.366(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.338(3)
_cell_length_b                   11.2565(11)
_cell_length_c                   16.2958(16)
_cell_measurement_reflns_used    8974
_cell_measurement_temperature    170
_cell_measurement_theta_max      25.835
_cell_measurement_theta_min      2.281
_cell_volume                     5381.5(9)
_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 0.982
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_av_unetI/netI     0.0841
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            37789
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.417
_diffrn_reflns_theta_min         1.874
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.254
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0929 before and 0.0625 after correction. The Ratio of minimum to maximum transmission is 0.7938. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
TITL 7_a.res in P2(1)/c
CELL   29.3380   11.2565   16.2958     90.00     90.37     90.00
SPGR P21/c
C101 0.162 0.624 0.860 !       3.56 eA-3
C102 0.200 0.921 0.349 !       2.75 eA-3
C103 0.697 0.767 0.294 !       2.63 eA-3
C104 0.748 0.579 0.220 !       2.52 eA-3
C105 0.689 0.711 0.265 !       2.48 eA-3
C106 0.242 0.149 0.252 !       2.29 eA-3
Q107 0.483 0.807 0.516 !       2.22 eA-3
C108 0.724 0.822 0.768 !       2.16 eA-3
Q109 0.893 0.267 0.479 !       2.08 eA-3
Q110 0.600 0.259 0.424 !       2.04 eA-3
Q111 0.383 0.700 0.499 !       1.99 eA-3
C112 0.233 0.997 0.312 !       1.88 eA-3
C113 0.733 0.713 0.280 !       1.84 eA-3
C114 0.197 0.481 0.858 !       1.68 eA-3
Q115 0.449 1.002 0.231 !       1.65 eA-3
Q116 0.174 0.527 0.315 !       1.62 eA-3
C117 0.229 0.467 0.829 !       1.61 eA-3
C118 0.828 0.030 0.701 !       1.60 eA-3
Q119 0.964 0.639 0.205 !       1.58 eA-3
Q120 0.586 0.538 0.640 !       1.57 eA-3
Q121 0.282 0.971 0.247 !       1.54 eA-3
C122 0.789 0.574 0.191 !       1.50 eA-3
Q123 0.766 0.261 0.438 !       1.49 eA-3
C124 0.811 0.575 0.206 !       1.48 eA-3
C125 0.766 0.750 0.295 !       1.47 eA-3
C126 0.878 0.404 0.156 !       1.40 eA-3
Q127 0.866 0.440 0.364 !       1.39 eA-3
Q128 0.353 0.242 0.450 !       1.36 eA-3
Q129 0.093 0.379 0.843 !       1.34 eA-3
Q130 0.138 0.229 0.154 !       1.34 eA-3
C131 0.246 0.210 0.783 !       1.34 eA-3
C132 0.201 0.992 0.286 !       1.33 eA-3
Q133 0.658 0.937 0.112 !       1.33 eA-3
Q134 0.107 0.611 0.218 !       1.32 eA-3
C135 0.145 0.043 0.215 !       1.29 eA-3
Q136 0.109 0.445 0.331 !       1.29 eA-3
Q137 0.691 0.716 0.530 !       1.29 eA-3
C138 0.734 0.786 0.317 !       1.29 eA-3
Q139 0.984 0.394 0.506 !       1.28 eA-3
Q140 0.297 0.589 0.309 !       1.28 eA-3
Q141 0.635 0.812 0.319 !       1.28 eA-3
Q142 0.706 0.208 0.061 !       1.27 eA-3
Q143 0.709 0.135 0.873 !       1.26 eA-3
Q144 0.672 0.786 0.890 !       1.25 eA-3
Q145 0.809 0.621 0.076 !       1.25 eA-3
Q146 0.476 0.398 0.273 !       1.24 eA-3
Q147 0.556 0.196 0.060 !       1.22 eA-3
Q148 0.476 0.791 0.037 !       1.22 eA-3
Q149 0.304 0.454 0.021 !       1.22 eA-3
Q150 0.661 0.013 0.155 !       1.21 eA-3
Q151 0.552 0.796 0.763 !       1.21 eA-3
C152 0.241 0.097 0.375 !       1.21 eA-3
C153 0.177 0.057 0.155 !       1.21 eA-3
Q154 0.027 0.740 0.524 !       1.21 eA-3
Q155 0.099 0.438 0.782 !       1.21 eA-3
Q156 0.905 0.855 0.437 !       1.21 eA-3
Q157 0.521 0.932 0.454 !       1.20 eA-3
Q158 0.883 0.505 0.091 !       1.18 eA-3
Q159 0.618 0.501 0.030 !       1.18 eA-3
C160 0.808 0.915 0.653 !       1.17 eA-3
Q161 0.216 0.575 0.298 !       1.17 eA-3
Q162 0.287 0.545 0.567 !       1.17 eA-3
Q163 0.499 0.978 0.654 !       1.17 eA-3
Q164 0.961 0.043 0.254 !       1.16 eA-3
Q165 0.321 0.420 0.708 !       1.16 eA-3
Q166 0.886 0.659 0.109 !       1.15 eA-3
Q167 0.174 0.540 0.564 !       1.15 eA-3
Q168 0.870 0.053 0.216 !       1.15 eA-3
Q169 0.226 0.217 0.013 !       1.15 eA-3
Q170 0.172 0.314 0.247 !       1.14 eA-3
Q171 0.962 0.752 0.267 !       1.13 eA-3
Q172 0.883 0.379 0.295 !       1.13 eA-3
Q173 0.122 0.562 0.953 !       1.13 eA-3
Q174 0.871 0.228 0.532 !       1.11 eA-3
C175 0.171 0.955 0.220 !       1.11 eA-3
Q176 0.049 0.899 0.392 !       1.11 eA-3
Q177 0.429 0.053 0.752 !       1.09 eA-3
Q178 0.759 0.665 0.090 !       1.09 eA-3
Q179 0.889 0.064 0.516 !       1.09 eA-3
Q180 0.862 0.264 0.423 !       1.09 eA-3
Q181 0.704 0.613 0.310 !       1.09 eA-3
Q182 0.766 0.449 0.258 !       1.08 eA-3
Q183 0.301 0.315 0.791 !       1.08 eA-3
Q184 0.538 0.374 0.423 !       1.08 eA-3
Q185 0.788 0.663 0.826 !       1.07 eA-3
Q186 0.011 0.069 0.265 !       1.07 eA-3
Q187 0.548 0.862 0.893 !       1.06 eA-3
Q188 0.391 0.257 0.172 !       1.06 eA-3
Q189 0.740 0.043 0.172 !       1.06 eA-3
Q190 0.529 0.198 0.408 !       1.06 eA-3
Q191 0.525 0.193 0.652 !       1.06 eA-3
Q192 0.709 0.564 0.112 !       1.04 eA-3
Q193 0.008 0.844 0.895 !       1.04 eA-3
C194 0.719 0.822 0.325 !       1.03 eA-3
Q195 0.307 0.862 0.280 !       1.03 eA-3
Q196 0.805 0.500 0.437 !       1.03 eA-3
Q197 0.827 0.700 0.079 !       1.02 eA-3
Q198 0.155 0.209 0.309 !       1.02 eA-3
Q199 0.343 0.166 0.672 !       1.02 eA-3
;
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         10722
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.1741
_refine_ls_R_factor_gt           0.1221
_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^)+(0.3000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3676
_refine_ls_wR_factor_ref         0.4253
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6547
_reflns_number_total             10722
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc00246b2.cif
_cod_data_source_block           7_sq
_cod_depositor_comments
'Adding full bibliography for 1568563--1568564.cif.'
_cod_original_cell_volume        5381.4(9)
_cod_database_code               1568564
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.987
_shelx_estimated_absorpt_t_min   0.963
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.767(3)
 0.233(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C38-C0AA \\sim C38-C01P
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C0AA) \\sim Ueq, Uanis(C01P) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
5. Others
 Fixed Sof: Cl3(0.75) C01P(0.5) H01D(0.5) H01E(0.5) H01F(0.5) H50A(0.75)
 H50B(0.75) H50C(0.25) H50D(0.25) Cl2(0.25) C0AA(0.5) H0AA(0.5) H0AB(0.5)
 H0AC(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C51(H51A,H51B), C50(H50A,H50B), C50(H50C,H50D)
6.b Aromatic/amide H refined with riding coordinates:
 C27(H27), C7(H7), C11(H11), C4(H4), C42(H42), C16(H16), C2(H2), C25(H25),
 C36(H36), C3(H3), C37(H37), C45(H45), C43(H43), C13(H13), C1(H1), C14(H14)
6.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C29(H29A,H29B,H29C), C31(H31A,H31B,
 H31C), C48(H48A,H48B,H48C), C19(H19A,H19B,H19C), C30(H30A,H30B,H30C), C47(H47A,
 H47B,H47C), C39(H39A,H39B,H39C), C49(H49A,H49B,H49C), C01N(H01A,H01B,H01C),
 C01P(H01D,H01E,H01F), C0AA(H0AA,H0AB,H0AC)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'