Deboronation-Induced Turn-on Phosphorescent Sensing of Fluorides by Iridium(III) Cyclometalates with o-Carborane
Nghia, Nguyen Van; Oh, Jihun; Jung, Jaehoon; Lee, Min Hyung; Organometallics 36 (2017) 2573–; doi:10.1021/acs.organomet.7b00139

data_4087341
_publ_section_title
;
 Deboronation-Induced Turn-on Phosphorescent Sensing of Fluorides by
 Iridium(III) Cyclometalates with o-Carborane
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              2573
_journal_paper_doi               10.1021/acs.organomet.7b00139
_journal_volume                  36
_journal_year                    2017
_chemical_formula_sum            'C37 H40 B10 Cl2 Ir N3 O'
_chemical_formula_weight         913.92
_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_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90.4110(10)
_cell_angle_beta                 98.2280(10)
_cell_angle_gamma                108.1490(10)
_cell_formula_units_Z            2
_cell_length_a                   9.9002(2)
_cell_length_b                   14.4007(3)
_cell_length_c                   14.5416(3)
_cell_measurement_reflns_used    9972
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.30
_cell_measurement_theta_min      2.42
_cell_volume                     1946.82(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24192
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.418
_diffrn_reflns_theta_min         1.417
_exptl_absorpt_coefficient_mu    3.602
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.404
_refine_diff_density_min         -1.173
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         6994
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0345P)^2^+3.6941P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0689
_refine_ls_wR_factor_ref         0.0709
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6462
_reflns_number_total             6994
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om7b00139_si_002.cif
_cod_data_source_block           closo-1
_cod_database_code               4087341
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.614
_shelx_estimated_absorpt_t_max   0.715
_shelx_res_checksum              20284
_shelx_hkl_checksum              66466