Spirobifluorene-fused strategy enables pure-green multiple resonance emitters with low efficiency roll-off.
Cheng, Hu; Lan, Jingbo; Yang, Yudong; Bin, Zhengyang; Materials horizons 11 (2024) 4674–4680; doi:10.1039/d4mh00634h

data_1572118
_publ_section_title
;
 Spirobifluorene-fused strategy enables pure-green multiple resonance
 emitters with low efficiency roll-off.
;
_journal_issue                   19
_journal_name_full               'Materials horizons'
_journal_page_first              4674
_journal_page_last               4680
_journal_paper_doi               10.1039/d4mh00634h
_journal_volume                  11
_journal_year                    2024
_chemical_formula_moiety         'C65 H59 B N2'
_chemical_formula_sum            'C65 H59 B N2'
_chemical_formula_weight         879.030
_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'
_symmetry_Int_Tables_number      14
_audit_creation_date             2024-06-11
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2024.05.30 svn.r93eb12d9 for OlexSys, GUI svn.r6697)
;
_audit_update_record
;
2024-06-20 deposited with the CCDC.	2024-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.905(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0508(8)
_cell_length_b                   16.0816(11)
_cell_length_c                   28.825(2)
_cell_measurement_reflns_used    5372
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.174
_cell_measurement_theta_min      2.474
_cell_volume                     5110.7(6)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.9981
_diffrn_measured_fraction_theta_max 0.9981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1048
_diffrn_reflns_av_unetI/netI     0.1148
_diffrn_reflns_Laue_measured_fraction_full 0.9981
_diffrn_reflns_Laue_measured_fraction_max 0.9981
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            35062
_diffrn_reflns_point_group_measured_fraction_full 0.9981
_diffrn_reflns_point_group_measured_fraction_max 0.9981
_diffrn_reflns_theta_full        24.9993
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0775 before and 0.0606 after correction.
The Ratio of minimum to maximum transmission is 0.9245.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_description       block
_exptl_crystal_F_000             1872.953
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.3047
_refine_diff_density_min         -0.3537
_refine_diff_density_rms         0.0755
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             9.0933
_refine_ls_extinction_coef       0.0021(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0913
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    120
_refine_ls_number_parameters     688
_refine_ls_number_reflns         8986
_refine_ls_number_restraints     122
_refine_ls_restrained_S_all      1.0833
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.0016
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0337P)^2^+0.0583P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1371
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              34
_reflns_limit_l_min              0
_reflns_number_gt                5519
_reflns_number_total             8986
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4mh00634h2.cif
_cod_data_source_block           mo_ch_b57_0m_a
_cod_depositor_comments          'Adding full bibliography for 1572118.cif.'
_cod_database_code               1572118
_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. Restrained distances
 C55A-C56A \\sim C55A-C54A \\sim C56A-C54A
 with sigma of 0.04
 C65-C24 \\sim C65-C55A \\sim C65-C56A \\sim C65-C54A
 with sigma of 0.02
 C63A-C61A \\sim C63A-C62A \\sim C61A-C62A
 with sigma of 0.04
 C60-C58 \\sim C60-C63A \\sim C60-C61A \\sim C60-C62A
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C54A, C56A, C65, C55A, C24
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C60, C58, C62A, C63A, C61A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C54, C56, C65, C55
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C60, C63, C62, C61, C58
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C63A)=Sof(H63d)=Sof(H63e)=Sof(H63f)=Sof(C61A)=Sof(H61d)=Sof(H61e)=
 Sof(H61f)=Sof(C62A)=Sof(H62d)=Sof(H62e)=Sof(H62f)=1-FVAR(1)
 Sof(C61)=Sof(H61a)=Sof(H61b)=Sof(H61c)=Sof(C62)=Sof(H62a)=Sof(H62b)=Sof(H62c)=
 Sof(C63)=Sof(H63a)=Sof(H63b)=Sof(H63c)=FVAR(1)
 Sof(C55A)=Sof(H55d)=Sof(H55e)=Sof(H55f)=Sof(C56A)=Sof(H56d)=Sof(H56e)=
 Sof(H56f)=Sof(C54A)=Sof(H54d)=Sof(H54e)=Sof(H54f)=1-FVAR(2)
 Sof(C54)=Sof(H54a)=Sof(H54b)=Sof(H54c)=Sof(C55)=Sof(H55a)=Sof(H55b)=Sof(H55c)=
 Sof(C56)=Sof(H56a)=Sof(H56b)=Sof(H56c)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C12(H12), C17(H17), C23(H23), C25(H25), C27(H27), C28(H28),
 C31(H31), C36(H36), C37(H37), C38(H38), C39(H39), C43(H43), C44(H44), C45(H45),
  C46(H46), C49(H49), C50(H50), C51(H51), C52(H52), C57(H57), C59(H59)
5.b Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C14(H14a,H14b,H14c), C15(H15a,H15b,H15c), C29(H29a,H29b,
 H29c), C30(H30a,H30b,H30c), C54(H54a,H54b,H54c), C55(H55a,H55b,H55c), C56(H56a,
 H56b,H56c), C61(H61a,H61b,H61c), C62(H62a,H62b,H62c), C63(H63a,H63b,H63c),
 C64(H64a,H64b,H64c), C63A(H63d,H63e,H63f), C61A(H61d,H61e,H61f), C62A(H62d,
 H62e,H62f), C55A(H55d,H55e,H55f), C56A(H56d,H56e,H56f), C54A(H54d,H54e,H54f)
;
_olex2_refine_details
;
Refinement using NoSpherA2, an implementation of
NOn-SPHERical Atom-form-factors in Olex2.
Please cite:
F. Kleemiss et al. Chem. Sci. DOI 10.1039/D0SC05526C - 2021
NoSpherA2 implementation of HAR makes use of
tailor-made aspherical atomic form factors calculated
on-the-fly from a Hirshfeld-partitioned electron density (ED) - not from
spherical-atom form factors.

The ED is calculated from a gaussian basis set single determinant SCF
wavefunction - either Hartree-Fock or DFT using selected funtionals
- for a fragment of the crystal.
This fragment can be embedded in an electrostatic crystal field by employing cluster charges
or modelled using implicit solvation models, depending on the software used.
The following options were used:
   SOFTWARE:       ORCA 5.0
   PARTITIONING:   NoSpherA2
   INT ACCURACY:   Normal
   METHOD:         R2SCAN
   BASIS SET:      cc-pVTZ
   CHARGE:         0
   MULTIPLICITY:   1
   DATE:           2024-06-11_11-38-25
;
_olex2_submission_special_instructions 'No special instructions were received'