Constructing highly efficient multiple resonance fluorescence materials by inserting benzothiophene within B/N-skeletons
Zhao, He; Han, Wenkun; Xu, Jianan; Bi, Yan; Li, He; Yang, Tianyu; Ma, Xiaoyu; Su, Chunhui; New Journal of Chemistry 48 (2024) 16119–16126; doi:10.1039/D4NJ01922A

data_7063423
_publ_section_title
;
 Constructing highly efficient multiple resonance fluorescence materials
 by inserting benzothiophene within B/N-skeletons
;
_journal_issue                   36
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16119
_journal_page_last               16126
_journal_paper_doi               10.1039/D4NJ01922A
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C62 H62 B N3 S2'
_chemical_formula_sum            'C62 H62 B N3 S2'
_chemical_formula_weight         924.07
_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             2023-09-21
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-04-16 deposited with the CCDC.	2024-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.216(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.434(2)
_cell_length_b                   10.2746(9)
_cell_length_c                   24.740(3)
_cell_measurement_reflns_used    9254
_cell_measurement_temperature    301.0
_cell_measurement_theta_max      28.654
_cell_measurement_theta_min      2.397
_cell_volume                     5821.9(10)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      301.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1284
_diffrn_reflns_av_unetI/netI     0.0828
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            154316
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.843
_diffrn_reflns_theta_min         2.154
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.129
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.054
_exptl_crystal_description       block
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.036
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         15178
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1855
_refine_ls_R_factor_gt           0.0985
_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/[\s^2^(Fo^2^)+(0.1337P)^2^+3.1571P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2505
_refine_ls_wR_factor_ref         0.3052
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6986
_reflns_number_total             15178
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj01922a2.cif
_cod_data_source_block           SBN-1
_cod_depositor_comments
'Adding full bibliography for 7063422--7063423.cif.'
_cod_original_cell_volume        5821.8(10)
_cod_database_code               7063423
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.975
_shelx_estimated_absorpt_t_min   0.962
_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. Uiso/Uaniso restraints and constraints
C43 \\sim C15: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C61 \\sim C43: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
Uanis(C15) \\sim Ueq, Uanis(C61) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
3.a Aromatic/amide H refined with riding coordinates:
 C16(H16), C20(H20), C22(H22), C26(H26), C28(H28), C34(H34), C38(H38),
 C42(H42), C44(H44), C46(H46), C48(H48), C52(H52), C54(H54), C62(H62), C31(H31),
  C2(H2), C17(H17), C35(H35), C37(H37), C19(H19), C5(H5), C21(H21), C11(H11),
 C45(H45), C23(H23), C47(H47)
3.b Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C51(H51A,H51B,H51C), C13(H13A,H13B,H13C), C53(H53A,H53B,
 H53C), C27(H27A,H27B,H27C), C55(H55A,H55B,H55C), C7(H7A,H7B,H7C), C57(H57A,
 H57B,H57C), C29(H29A,H29B,H29C), C59(H59A,H59B,H59C), C15(H15A,H15B,H15C),
 C61(H61A,H61B,H61C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 164 electrons were 
found in a volume of 1066\%A^3^ in 2 voids per unit cell. 
This is consistent with the presence of 
4[H2O] per Asymmetric Unit 
which account for 160 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              24974
_shelx_hkl_checksum              62442
_shelx_fab_checksum              64016
_olex2_submission_special_instructions 'No special instructions were received'