Investigating stimuli-responsive luminescence and aggregation-induced emission properties of o-carborane-based luminophores modified with phenanthrene or anthracene
Wang, Li; Chen, Rong-Jian; Yan, Jian-Feng; Yuan, Yao-Feng; New Journal of Chemistry 47 (2023) 16129–16135; doi:10.1039/D3NJ02815A

data_7062651
_publ_section_title
;
 Investigating stimuli-responsive luminescence and aggregation-induced
 emission properties of o-carborane-based luminophores modified with
 phenanthrene or anthracene
;
_journal_issue                   34
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16129
_journal_page_last               16135
_journal_paper_doi               10.1039/D3NJ02815A
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C34 H33 B10 P'
_chemical_formula_sum            'C34 H33 B10 P'
_chemical_formula_weight         580.857
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_audit_creation_date             2023-07-30
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-07-30 deposited with the CCDC.	2023-08-02 downloaded from the CCDC.
;
_cell_angle_alpha                80.41(3)
_cell_angle_beta                 79.43(3)
_cell_angle_gamma                67.43(3)
_cell_formula_units_Z            2
_cell_length_a                   8.615(5)
_cell_length_b                   11.155(6)
_cell_length_c                   17.890(11)
_cell_measurement_reflns_used    8073
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      23.973
_cell_measurement_theta_min      2.327
_cell_volume                     1551.8(16)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9993
_diffrn_measured_fraction_theta_max 0.9959
_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  0.0837
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_Laue_measured_fraction_full 0.9993
_diffrn_reflns_Laue_measured_fraction_max 0.9959
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            48288
_diffrn_reflns_point_group_measured_fraction_full 0.9993
_diffrn_reflns_point_group_measured_fraction_max 0.9959
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7179
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1443 before and 0.0728 after correction.
The Ratio of minimum to maximum transmission is 0.9631.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'light white'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_description       block
_exptl_crystal_F_000             604.385
_refine_diff_density_max         0.3166
_refine_diff_density_min         -0.3998
_refine_diff_density_rms         0.0764
_refine_ls_d_res_high            0.7986
_refine_ls_d_res_low             9.2769
_refine_ls_extinction_coef       0.0071(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0606
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    66
_refine_ls_number_parameters     407
_refine_ls_number_reflns         6346
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0606
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0480P)^2^+0.2741P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1200
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                4151
_reflns_number_total             6346
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3nj02815a2.cif
_cod_data_source_block           cb_ph_p_1_0m
_cod_depositor_comments
'Adding full bibliography for 7062651--7062654.cif.'
_cod_original_cell_volume        1551.9(16)
_cod_database_code               7062651
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C22(H22), C16(H16), C33(H33), C30(H30), C5(H5), C11(H11), C24(H24), C17(H17),
 C7(H7), C27(H27), C25(H25), C31(H31), C32(H32), C26(H26), C4(H4), C10(H10),
 C9(H9), C19(H19), C20(H20), C1(H1), C8(H8), C3(H3), C2(H2a)
2.b Boron cage BH refined with riding coordinates:
 B3(H3a), B6(H6), B10(H10a), B2(H2), B1(H1a), B7(H7a), B4(H4a), B5(H5a),
 B8(H8a), B9(H9a)
;
_olex2_submission_special_instructions 'No special instructions were received'