Facile synthesis, aggregation-induced emission, mechano- and thermochromism of o-carborane–tetraphenylethene dyads with a short CH(OH) linker
Li, Tianrui; Zhang, Hao; Miao, Jinling; Xu, Chunyue; Nie, Yong; Liu, Guangning; Sun, Guoxin; Jiang, Xuchuan; New Journal of Chemistry 47 (2023) 18243–18250; doi:10.1039/D3NJ03431C

data_7062696
_publ_section_title
;
 Facile synthesis, aggregation-induced emission, mechano- and
 thermochromism of o-carborane--tetraphenylethene dyads with a short
 CH(OH) linker
;
_journal_issue                   39
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18243
_journal_page_last               18250
_journal_paper_doi               10.1039/D3NJ03431C
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C29 H31 B10 F O'
_chemical_formula_sum            'C29 H31 B10 F O'
_chemical_formula_weight         522.64
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-09-30
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-11-02 deposited with the CCDC.	2023-09-04 downloaded from the CCDC.
;
_cell_angle_alpha                77.753(4)
_cell_angle_beta                 88.625(5)
_cell_angle_gamma                70.879(5)
_cell_formula_units_Z            2
_cell_length_a                   9.8582(6)
_cell_length_b                   11.8389(6)
_cell_length_c                   13.8893(8)
_cell_measurement_reflns_used    4070
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.6800
_cell_measurement_theta_min      4.2070
_cell_volume                     1494.92(16)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0355
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -51.00  43.00   1.00    7.66    --   16.33 -77.00 -30.00   94
  2  \w    -10.00  84.00   1.00    7.66    --   16.33  77.00  90.00   94
  3  \w    -51.00  33.00   1.00    7.66    --   16.33 -57.00-150.00   84
  4  \w    -25.00  55.00   1.00    7.66    --   16.33 -99.00 -90.00   80
  5  \w    -25.00  22.00   1.00    7.66    --  -16.64 -99.00 120.00   47
  6  \w    -10.00  84.00   1.00    7.66    --   16.33  77.00 -60.00   94
  7  \w      0.00  51.00   1.00    7.66    --   16.33  57.00-120.00   51
  8  \w     32.00  89.00   1.00    7.66    --   16.33-178.00-180.00   57
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0510254000
_diffrn_orient_matrix_UB_12      -0.0594665000
_diffrn_orient_matrix_UB_13      0.0046460000
_diffrn_orient_matrix_UB_21      0.0119599000
_diffrn_orient_matrix_UB_22      -0.0030546000
_diffrn_orient_matrix_UB_23      0.0507838000
_diffrn_orient_matrix_UB_31      -0.0553771000
_diffrn_orient_matrix_UB_32      -0.0259360000
_diffrn_orient_matrix_UB_33      0.0116997000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16950
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         3.005
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.161
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.764
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5470
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0657
_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^)+(0.0966P)^2^+0.6569P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1809
_refine_ls_wR_factor_ref         0.2020
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3870
_reflns_number_total             5470
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj03431c2.cif
_cod_data_source_block           20210930_ny_ltr40
_cod_depositor_comments
'Adding full bibliography for 7062695--7062696.cif.'
_cod_original_cell_volume        1494.92(15)
_cod_database_code               7062696
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H O F B'
_shelx_estimated_absorpt_t_max   0.980
_shelx_estimated_absorpt_t_min   0.974
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Riding coordinates:
 O1(H1)
2.b Ternary CH refined with riding coordinates:
 C20(H20)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
  C13(H13), C15(H15), C16(H16), C19(H19), C24(H24), C25(H25), C26(H26),
 C27(H27), C28(H28)
2.d Boron cage BH refined with riding coordinates:
 C22(H22), B1(H1B), B2(H2A), B3(H3A), B4(H4A), B5(H5A), B6(H6), B7(H7), B8(H8),
  B9(H9A), B10(H10A)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.139
_oxdiff_exptl_absorpt_empirical_full_min 0.872