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_7062654
_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 H33 B10 O P'
_chemical_formula_weight         596.67
_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                117.72(6)
_cell_angle_beta                 97.28(7)
_cell_angle_gamma                91.11(8)
_cell_formula_units_Z            2
_cell_length_a                   11.424(14)
_cell_length_b                   13.228(17)
_cell_length_c                   13.267(15)
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.375
_cell_measurement_theta_min      2.386
_cell_volume                     1753(4)
_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 0.994
_diffrn_measured_fraction_theta_max 0.971
_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  0.0872
_diffrn_reflns_av_unetI/netI     0.0897
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.971
_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            35525
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.582
_diffrn_reflns_theta_min         2.316
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1489 before and 0.0849 after correction.
The Ratio of minimum to maximum transmission is 0.8581.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_description       block
_exptl_crystal_F_000             620
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       0.010(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         7117
_refine_ls_number_restraints     207
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1326
_refine_ls_R_factor_gt           0.0687
_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^)+(0.0648P)^2^+0.9441P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1614
_refine_ls_wR_factor_ref         0.1840
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4037
_reflns_number_total             7117
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj02815a2.cif
_cod_data_source_block           cb_ph_po_0m
_cod_depositor_comments
'Adding full bibliography for 7062651--7062654.cif.'
_cod_database_code               7062654
_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. Restrained distances
 C18-C21 \\sim C18-C21A
 with sigma of 0.02
 C22-C21 \\sim C22A-C21A
 with sigma of 0.02
 C22-C23 \\sim C22A-C23A
 with sigma of 0.02
 C29-C28 \\sim C29A-C28A
 with sigma of 0.02
 C29-C34 \\sim C29A-C34A
 with sigma of 0.02
 C29-C30 \\sim C29A-C30A
 with sigma of 0.02
 C21-C34 \\sim C21A-C34A
 with sigma of 0.02
 C28-C23 \\sim C28A-C23A
 with sigma of 0.02
 C28-C27 \\sim C28A-C27A
 with sigma of 0.02
 C33-C34 \\sim C33A-C34A
 with sigma of 0.02
 C33-C32 \\sim C33A-C32A
 with sigma of 0.02
 C24-C23 \\sim C24A-C23A
 with sigma of 0.02
 C24-C25 \\sim C24A-C25A
 with sigma of 0.02
 C30-C31 \\sim C30A-C31A
 with sigma of 0.02
 C31-C32 \\sim C31A-C32A
 with sigma of 0.02
 C27-C26 \\sim C27A-C26A
 with sigma of 0.02
 C25-C26 \\sim C25A-C26A
 with sigma of 0.02
 C18-C22 \\sim C18-C22A
 with sigma of 0.04
 C18-C34 \\sim C18-C34A
 with sigma of 0.04
 C22-C28 \\sim C22A-C28A
 with sigma of 0.04
 C22-C24 \\sim C22A-C24A
 with sigma of 0.04
 C22-C34 \\sim C22A-C34A
 with sigma of 0.04
 C29-C21 \\sim C29A-C21A
 with sigma of 0.04
 C29-C33 \\sim C29A-C33A
 with sigma of 0.04
 C29-C23 \\sim C29A-C23A
 with sigma of 0.04
 C29-C31 \\sim C29A-C31A
 with sigma of 0.04
 C29-C27 \\sim C29A-C27A
 with sigma of 0.04
 C21-C33 \\sim C21A-C33A
 with sigma of 0.04
 C21-C23 \\sim C21A-C23A
 with sigma of 0.04
 C28-C24 \\sim C28A-C24A
 with sigma of 0.04
 C28-C34 \\sim C28A-C34A
 with sigma of 0.04
 C28-C30 \\sim C28A-C30A
 with sigma of 0.04
 C28-C26 \\sim C28A-C26A
 with sigma of 0.04
 C33-C31 \\sim C33A-C31A
 with sigma of 0.04
 C24-C26 \\sim C24A-C26A
 with sigma of 0.04
 C34-C30 \\sim C34A-C30A
 with sigma of 0.04
 C34-C32 \\sim C34A-C32A
 with sigma of 0.04
 C23-C27 \\sim C23A-C27A
 with sigma of 0.04
 C23-C25 \\sim C23A-C25A
 with sigma of 0.04
 C30-C32 \\sim C30A-C32A
 with sigma of 0.04
 C27-C25 \\sim C27A-C25A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C22A \\sim C30A \\sim C25A \\sim C29A \\sim C32A \\sim C21A \\sim C23A \\sim
C28A \\sim C31A \\sim C33A \\sim C27A \\sim C24A \\sim C26A \\sim C34A: within
2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
C22A \\sim C25A \\sim C29A \\sim C32A \\sim C21A \\sim C28A \\sim C33A \\sim
C27A \\sim C24A \\sim C26A \\sim C34A \\sim C23A \\sim C30A \\sim C31A: within
2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
4. Rigid body (RIGU) restrains
 C22, C30, C25, C29, C32, C21, C23, C28, C31, C33, C27, C24, C26, C34
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C16, C27, C23, C18, C24, C20, C31, C17, C26, C19, C34, C22, C30, C29, C32,
 C21, C25, C28, C33
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C22A)=Sof(H22A)=Sof(C29A)=Sof(C21A)=Sof(C28A)=Sof(C33A)=Sof(H33A)=
 Sof(C24A)=Sof(H24A)=Sof(C34A)=Sof(C23A)=Sof(C30A)=Sof(H30A)=Sof(C31A)=
 Sof(H31A)=Sof(C32A)=Sof(H32A)=Sof(C27A)=Sof(H27A)=Sof(C25A)=Sof(H25A)=
 Sof(C26A)=Sof(H26A)=1-FVAR(1)
 Sof(C22)=Sof(H22)=Sof(C29)=Sof(C21)=Sof(C28)=Sof(C33)=Sof(H33)=Sof(C24)=
 Sof(H24)=Sof(C34)=Sof(C23)=Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31)=Sof(C32)=
 Sof(H32)=Sof(C27)=Sof(H27)=Sof(C25)=Sof(H25)=Sof(C26)=Sof(H26)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C16(H16), C20(H20), C17(H17), C5(H5), C19(H19), C3(H3), C1(H1), C22(H22),
 C6(H6), C2(H2), C8(H8), C12(H12), C33(H33), C24(H24), C9(H9), C10(H10A),
 C30(H30), C11(H11), C31(H31), C32(H32), C27(H27), C25(H25), C26(H26),
 C22A(H22A), C33A(H33A), C24A(H24A), C30A(H30A), C31A(H31A), C32A(H32A),
 C27A(H27A), C25A(H25A), C26A(H26A)
6.b Boron cage BH refined with riding coordinates:
 B3(H3A), B6(H6A), B2(H2A), B5(H5A), B4(H4), B1(H1A), B9(H9A), B10(H10),
 B8(H8A), B7(H7)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 50 electrons were 
found in a volume of 182\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 0.5[C7H8] per
Formula Unit which account for 50 electrons per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              58804
_shelx_fab_checksum              35340
_olex2_submission_special_instructions 'No special instructions were received'