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_7062652
_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         580.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_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                90
_cell_angle_beta                 113.578(14)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.073(10)
_cell_length_b                   22.990(10)
_cell_length_c                   16.078(7)
_cell_measurement_reflns_used    9624
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      23.31
_cell_measurement_theta_min      2.68
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_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  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0970
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            60959
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.235
_diffrn_reflns_theta_max         25.235
_diffrn_reflns_theta_min         2.214
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6652
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1359 before and 0.0855 after correction.
The Ratio of minimum to maximum transmission is 0.8926.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_description       block
_exptl_crystal_F_000             2416
_exptl_crystal_preparation       AAA
_exptl_crystal_recrystallization_method ?AAA
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_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.232
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6076
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0543P)^2^+1.8921P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1223
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4021
_reflns_number_total             6076
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj02815a2.cif
_cod_data_source_block           111_sq
_cod_depositor_comments
'Adding full bibliography for 7062651--7062654.cif.'
_cod_original_cell_volume        6801(5)
_cod_database_code               7062652
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.990
_shelx_estimated_absorpt_t_min   0.988
_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C20(H20), C16(H16), C17(H17), C22(H22), C33(H33), C30(H30),
 C12(H12), C24(H24), C32(H32), C27(H27), C31(H31), C8(H8), C1(H1), C5(H5),
 C25(H25), C11(H11), C26(H26), C3(H3A), C4(H4A), C9(H9A), C10(H10), C2(H2A)
1.b Boron cage BH refined with riding coordinates:
 B6(H6), B1(H1A), B3(H3), B2(H2), B4(H4), B7(H7), B5(H5A), B9(H9), B10(H10A),
 B8(H8A)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              83342
_shelx_fab_checksum              23101
_olex2_submission_special_instructions 'No special instructions were received'