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_7062653
_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 O P'
_chemical_formula_sum            'C34.5 H33.5 B10 Cl1.5 O P'
_chemical_formula_weight         656.36
_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   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                63.033(3)
_cell_angle_beta                 88.703(4)
_cell_angle_gamma                76.711(4)
_cell_formula_units_Z            2
_cell_length_a                   11.4493(12)
_cell_length_b                   12.8915(14)
_cell_length_c                   13.2464(14)
_cell_measurement_reflns_used    9882
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.63
_cell_measurement_theta_min      2.25
_cell_volume                     1688.4(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       SMART
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            36697
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         2.250
_exptl_absorpt_coefficient_mu    0.230
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_description       block
_exptl_crystal_F_000             678
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6864
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0518
_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^)+(0.0516P)^2^+0.9260P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1294
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5091
_reflns_number_total             6864
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj02815a2.cif
_cod_data_source_block           cb-ph-poan_sq
_cod_depositor_comments
'Adding full bibliography for 7062651--7062654.cif.'
_cod_original_formula_sum        'C34.50 H33.50 B10 Cl1.50 O P'
_cod_database_code               7062653
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
2. Rigid bond restraints
 C9, C10
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3.a Aromatic/amide H refined with riding coordinates:
 C20(H005), C19(H009), C16(H00B), C5(H00E), C17(H00G), C23(H00I), C1(H00J),
 C33(H00L), C28(H00M), C4(H00N), C30(H00P), C2(H00Q), C24(H00R), C3(H00S),
 C32(H00T), C31(H00U), C26(H00V), C25(H00W), C12(H00X), C8(H00Y), C9(H017),
 C11(H019), C10(H01C)
3.b Boron cage BH refined with riding coordinates:
 B4(H00Z), B1(H010), B5(H011), B3(H012), B6(H014), B2(H015), B7(H016),
 B8(H018), B10(H01A), B9(H01B)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 58 electrons were 
found in a volume of 186\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 0.5[CHCl3] per Formula Unit 
which account for 58 electrons per unit cell.
;
_shelx_res_checksum              49959
_shelx_fab_checksum              8295
_olex2_submission_special_instructions 'No special instructions were received'