#------------------------------------------------------------------------------
#$Date: 2025-03-04 21:07:45 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298107 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/37/1573742.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1573742
loop_
_publ_author_name
'Xue, Zhuixing'
'Xiao, Zhengqi'
'Zou, Yang'
'Chen, Zhanxiang'
'Liu, Jiahui'
'Huang, Zhongyan'
'Yang, Chuluo'
_publ_section_title
;
 A mesityl-functionalized double-boron-nitrogen-oxygen-embedded
 multi-resonance framework achieves anti-quenching narrowband deep-blue
 electroluminescence with EQE over 30% and CIE y of
 0.046.
;
_journal_issue                   8
_journal_name_full               'Chemical science'
_journal_page_first              3655
_journal_page_last               3661
_journal_paper_doi               10.1039/d4sc07503j
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C50 H42 B2 N2 O2'
_chemical_formula_sum            'C50 H42 B2 N2 O2'
_chemical_formula_weight         724.47
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2024-07-25
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-09-19 deposited with the CCDC.	2025-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 127.5130(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.9182(7)
_cell_length_b                   19.9055(8)
_cell_length_c                   13.5411(6)
_cell_measurement_reflns_used    9046
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      60.648
_cell_measurement_theta_min      3.324
_cell_volume                     3831.0(3)
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      170.00
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26297
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.679
_diffrn_reflns_theta_min         3.324
_diffrn_source_current           3.57
_diffrn_source_power             0.24957869999999996
_diffrn_source_voltage           69.91
_exptl_absorpt_coefficient_mu    0.370
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.6648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0737 before and 0.0619 after correction.
The Ratio of minimum to maximum transmission is 0.8842.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_description       block
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         4386
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0963P)²+1.5147P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1604
_refine_ls_wR_factor_ref         0.1686
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3621
_reflns_number_total             4386
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc07503j2.cif
_cod_data_source_block           240722_xue94_0m
_cod_depositor_comments
'Adding full bibliography for 1573742--1573743.cif.'
_cod_database_code               1573742
_shelx_shelxl_version_number     2019/2
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.982
_shelx_estimated_absorpt_t_min   0.971
_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 Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C10(H10), C12(H12), C15(H15), C17(H17),
 C20(H20), C22(H22)
2.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.83134(7) 0.68202(5) 0.71065(10) 0.0378(3) Uani 1 1 d . . . . .
N1 N 0.64819(7) 0.49282(6) 0.45083(10) 0.0261(3) Uani 1 1 d . . . . .
C1 C 0.77999(11) 0.79072(8) 0.69444(14) 0.0389(4) Uani 1 1 d . . . . .
H1 H 0.840062 0.799324 0.770886 0.047 Uiso 1 1 calc R U . . .
B1 B 0.65592(10) 0.63753(8) 0.48095(13) 0.0266(3) Uani 1 1 d . . . . .
C2 C 0.71473(14) 0.84057(9) 0.63656(16) 0.0503(4) Uani 1 1 d . . . . .
H2 H 0.729000 0.884303 0.671812 0.060 Uiso 1 1 calc R U . . .
C3 C 0.62719(14) 0.82691(9) 0.52561(18) 0.0600(6) Uani 1 1 d . . . . .
H3 H 0.581326 0.861536 0.484976 0.072 Uiso 1 1 calc R U . . .
C4 C 0.60589(12) 0.76358(8) 0.47351(15) 0.0445(4) Uani 1 1 d . . . . .
H4 H 0.545054 0.755495 0.397967 0.053 Uiso 1 1 calc R U . . .
C5 C 0.67106(10) 0.71090(7) 0.52840(12) 0.0302(3) Uani 1 1 d . . . . .
C6 C 0.75842(10) 0.72724(7) 0.64129(13) 0.0316(3) Uani 1 1 d . . . . .
C7 C 0.81930(9) 0.61489(7) 0.68262(13) 0.0309(3) Uani 1 1 d . . . . .
C8 C 0.73547(9) 0.59026(7) 0.57451(12) 0.0270(3) Uani 1 1 d . . . . .
C9 C 0.72953(9) 0.51991(7) 0.55750(11) 0.0262(3) Uani 1 1 d . . . . .
C10 C 0.80364(9) 0.47779(7) 0.64613(12) 0.0306(3) Uani 1 1 d . . . . .
H10 H 0.797666 0.430481 0.634587 0.037 Uiso 1 1 calc R U . . .
C11 C 0.88592(9) 0.50514(8) 0.75095(13) 0.0334(3) Uani 1 1 d . . . . .
C12 C 0.89452(10) 0.57409(8) 0.76838(14) 0.0363(3) Uani 1 1 d . . . . .
H12 H 0.951298 0.593165 0.838300 0.044 Uiso 1 1 calc R U . . .
C13 C 0.96491(11) 0.45952(9) 0.84736(15) 0.0426(4) Uani 1 1 d . . . . .
H13A H 0.962674 0.454151 0.917462 0.064 Uiso 1 1 calc R U . . .
H13B H 1.025397 0.479289 0.877076 0.064 Uiso 1 1 calc R U . . .
H13C H 0.957891 0.415517 0.810085 0.064 Uiso 1 1 calc R U . . .
C14 C 0.57448(9) 0.60361(7) 0.35948(11) 0.0257(3) Uani 1 1 d . . . . .
C15 C 0.500000 0.63570(10) 0.250000 0.0260(4) Uani 1 2 d S T P . .
H15 H 0.499998 0.683428 0.250000 0.031 Uiso 1 2 calc R U P . .
C16 C 0.57448(8) 0.53201(7) 0.35365(11) 0.0251(3) Uani 1 1 d . . . . .
C17 C 0.500000 0.49782(10) 0.250000 0.0273(4) Uani 1 2 d S T P . .
H17 H 0.499997 0.450093 0.250000 0.033 Uiso 1 2 calc R U P . .
C18 C 0.64624(9) 0.42158(7) 0.42853(12) 0.0272(3) Uani 1 1 d . . . . .
C19 C 0.68500(10) 0.40005(8) 0.37004(13) 0.0359(3) Uani 1 1 d . . . . .
C20 C 0.67891(11) 0.33217(9) 0.34270(15) 0.0444(4) Uani 1 1 d . . . . .
H20 H 0.704679 0.316464 0.302988 0.053 Uiso 1 1 calc R U . . .
C21 C 0.63634(11) 0.28660(8) 0.37160(15) 0.0434(4) Uani 1 1 d . . . . .
C22 C 0.59884(10) 0.30997(8) 0.43003(14) 0.0381(4) Uani 1 1 d . . . . .
H22 H 0.569920 0.278949 0.450563 0.046 Uiso 1 1 calc R U . . .
C23 C 0.60264(9) 0.37788(7) 0.45923(12) 0.0304(3) Uani 1 1 d . . . . .
C24 C 0.72989(14) 0.44933(11) 0.33676(18) 0.0529(5) Uani 1 1 d . . . . .
H24A H 0.682143 0.480776 0.274004 0.079 Uiso 1 1 calc R U . . .
H24B H 0.757607 0.425118 0.303200 0.079 Uiso 1 1 calc R U . . .
H24C H 0.779207 0.474266 0.411345 0.079 Uiso 1 1 calc R U . . .
C25 C 0.62986(13) 0.21321(9) 0.3381(2) 0.0629(6) Uani 1 1 d . . . . .
H25A H 0.608116 0.187057 0.377517 0.094 Uiso 1 1 calc R U . . .
H25B H 0.691990 0.197076 0.367641 0.094 Uiso 1 1 calc R U . . .
H25C H 0.585268 0.207958 0.247535 0.094 Uiso 1 1 calc R U . . .
C26 C 0.55777(11) 0.40338(9) 0.51629(15) 0.0401(4) Uani 1 1 d . . . . .
H26A H 0.606219 0.422615 0.598370 0.060 Uiso 1 1 calc R U . . .
H26B H 0.526509 0.366155 0.525255 0.060 Uiso 1 1 calc R U . . .
H26C H 0.511316 0.438013 0.462465 0.060 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 O1 C6 121.57(11) . . ?
C9 N1 C16 123.42(11) . . ?
C9 N1 C18 118.26(10) . . ?
C16 N1 C18 117.41(10) . . ?
C2 C1 H1 120.2 . . ?
C2 C1 C6 119.68(15) . . ?
C6 C1 H1 120.2 . . ?
C8 B1 C5 113.44(11) . . ?
C8 B1 C14 114.57(12) . . ?
C14 B1 C5 131.96(12) . . ?
C1 C2 H2 120.3 . . ?
C1 C2 C3 119.33(16) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.76(17) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 119.0 . . ?
C3 C4 C5 122.10(15) . . ?
C5 C4 H4 119.0 . . ?
C4 C5 B1 127.34(13) . . ?
C4 C5 C6 114.85(13) . . ?
C6 C5 B1 117.77(13) . . ?
O1 C6 C1 113.06(13) . . ?
O1 C6 C5 123.68(13) . . ?
C1 C6 C5 123.27(14) . . ?
O1 C7 C8 121.24(13) . . ?
O1 C7 C12 115.53(12) . . ?
C12 C7 C8 123.23(14) . . ?
C7 C8 B1 121.18(13) . . ?
C7 C8 C9 116.34(12) . . ?
C9 C8 B1 122.49(11) . . ?
N1 C9 C8 118.72(11) . . ?
N1 C9 C10 120.27(12) . . ?
C10 C9 C8 121.01(12) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.15(13) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C13 119.97(14) . . ?
C12 C11 C10 120.01(13) . . ?
C12 C11 C13 120.00(13) . . ?
C7 C12 C11 119.18(13) . . ?
C7 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 B1 126.95(13) . . ?
C15 C14 C16 115.29(12) . . ?
C16 C14 B1 117.73(11) . . ?
C14 C15 C14 125.96(17) . 2_655 ?
C14 C15 H15 117.0 . . ?
C14 C15 H15 117.0 2_655 . ?
N1 C16 C14 122.35(11) . . ?
C17 C16 N1 116.83(12) . . ?
C17 C16 C14 120.82(12) . . ?
C16 C17 C16 121.38(17) . 2_655 ?
C16 C17 H17 119.3 . . ?
C16 C17 H17 119.3 2_655 . ?
C19 C18 N1 117.44(13) . . ?
C23 C18 N1 119.82(12) . . ?
C23 C18 C19 122.65(13) . . ?
C18 C19 C24 120.69(14) . . ?
C20 C19 C18 117.59(15) . . ?
C20 C19 C24 121.71(14) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 C19 121.96(15) . . ?
C21 C20 H20 119.0 . . ?
C20 C21 C22 118.72(14) . . ?
C20 C21 C25 120.16(17) . . ?
C22 C21 C25 121.12(18) . . ?
C21 C22 H22 119.1 . . ?
C21 C22 C23 121.73(15) . . ?
C23 C22 H22 119.1 . . ?
C18 C23 C22 117.35(13) . . ?
C18 C23 C26 121.07(13) . . ?
C22 C23 C26 121.53(14) . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C6 1.3802(18) . ?
O1 C7 1.3700(18) . ?
N1 C9 1.3919(16) . ?
N1 C16 1.4028(16) . ?
N1 C18 1.4459(17) . ?
C1 H1 0.9500 . ?
C1 C2 1.360(2) . ?
C1 C6 1.387(2) . ?
B1 C5 1.551(2) . ?
B1 C8 1.524(2) . ?
B1 C14 1.5388(19) . ?
C2 H2 0.9500 . ?
C2 C3 1.386(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.400(2) . ?
C5 C6 1.4067(19) . ?
C7 C8 1.4006(18) . ?
C7 C12 1.385(2) . ?
C8 C9 1.4127(19) . ?
C9 C10 1.4020(19) . ?
C10 H10 0.9500 . ?
C10 C11 1.3914(19) . ?
C11 C12 1.385(2) . ?
C11 C13 1.511(2) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.4062(15) . ?
C14 C16 1.4274(19) . ?
C15 H15 0.9500 . ?
C16 C17 1.3904(15) . ?
C17 H17 0.9500 . ?
C18 C19 1.4011(19) . ?
C18 C23 1.391(2) . ?
C19 C20 1.388(2) . ?
C19 C24 1.501(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.386(3) . ?
C21 C22 1.393(2) . ?
C21 C25 1.513(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.398(2) . ?
C23 C26 1.503(2) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
