Novel Dimeric o-Carboranyl Triarylborane: Intriguing Ratiometric Color-Tunable Sensor via Aggregation-Induced Emission by Fluoride Anions
Choi, Byung Hoon; Lee, Ji Hye; Hwang, Hyonseok; Lee, Kang Mun; Park, Myung Hwan; Organometallics 35 (2016) 1771–; doi:10.1021/acs.organomet.6b00172

data_4088547
_publ_section_title
;
 Novel Dimeric o-Carboranyl Triarylborane: Intriguing Ratiometric
 Color-Tunable Sensor via Aggregation-Induced Emission by Fluoride Anions
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              1771
_journal_paper_doi               10.1021/acs.organomet.6b00172
_journal_volume                  35
_journal_year                    2016
_chemical_formula_moiety         C28H36B20Br2
_chemical_formula_sum            'C28 H36 B20 Br2'
_chemical_formula_weight         748.59
_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   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 96.186(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.3146(16)
_cell_length_b                   14.7729(11)
_cell_length_c                   11.4903(9)
_cell_measurement_reflns_used    5319
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.17
_cell_measurement_theta_min      2.37
_cell_volume                     3597.0(5)
_computing_cell_refinement       'Bruker APEX II'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker APEX II'
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_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  0.0416
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            27339
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.174
_diffrn_reflns_theta_min         2.374
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.277
_exptl_absorpt_correction_T_max  0.711
_exptl_absorpt_correction_T_min  0.585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_description       Cubic
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         5319
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0541P)^2^+2.8098P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1152
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3392
_reflns_number_total             5319
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om6b00172_si_002.cif
_cod_data_source_block           Compound1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4088547
_shelxl_version_number           2013-4
_shelx_res_checksum              21410
_shelx_hkl_checksum              77711