Molecular engineering of bis(triphenylamine)-modified fluorene luminophore for immensely enriching anisotropic force-triggered high-contrast tricolor fluorescent molecular switches library.
Chen, Zhao; Zou, Yijie; Yin, Ya; Deng, Diandian; Yang, Yue; Fan, Congbin; Pu, Shouzhi; Liu, Gang; Chemical science 16 (2025) 12293–12302; doi:10.1039/d5sc02314a

data_1574855
_publ_section_title
;
 Molecular engineering of bis(triphenylamine)-modified fluorene
 luminophore for immensely enriching anisotropic force-triggered
 high-contrast tricolor fluorescent molecular switches library.
;
_journal_issue                   27
_journal_name_full               'Chemical science'
_journal_page_first              12293
_journal_page_last               12302
_journal_paper_doi               10.1039/d5sc02314a
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C64 H48 N2 O2'
_chemical_formula_sum            'C64 H48 N2 O2'
_chemical_formula_weight         877.04
_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             2025-03-19
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6403)
;
_audit_update_record
;
2025-03-20 deposited with the CCDC.	2025-06-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.73(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.448(12)
_cell_length_b                   14.472(6)
_cell_length_c                   14.747(8)
_cell_measurement_reflns_used    9108
_cell_measurement_temperature    272(2)
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      2.24
_cell_volume                     4994(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      272.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_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  0.0570
_diffrn_reflns_av_unetI/netI     0.0603
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            41792
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.317
_diffrn_reflns_theta_min         2.120
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_description       block
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.163
_refine_diff_density_min         -0.191
_refine_diff_density_rms         0.039
_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     615
_refine_ls_number_reflns         12300
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0577
_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^)+(0.0780P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1500
_refine_ls_wR_factor_ref         0.1700
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6947
_reflns_number_total             12300
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc02314a2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 1574855--1574856.cif.'
_cod_database_code               1574855
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.987
_shelx_estimated_absorpt_t_min   0.984
_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:
 C9(H9), C17(H17), C34(H34), C48(H48), C33(H33), C30(H30), C52(H52), C49(H49),
 C13(H13), C2(H2), C58(H58), C31(H31), C19(H19), C12(H12), C51(H51), C36(H36),
 C1(H1), C18(H18), C5(H5), C56(H56), C57(H57), C54(H54), C42(H42), C46(H46),
 C40(H40), C60(H60), C64(H64), C55(H55), C6(H6), C24(H24), C37(H37), C43(H43),
 C61(H61), C38(H38), C39(H39), C27(H27), C62(H62), C63(H63), C26(H26), C25(H25),
  C44(H44), C45(H45)
2.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C21(H21A,H21B,H21C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              25437
_shelx_fab_checksum              57209
_olex2_submission_special_instructions 'No special instructions were received'