Phosphorescent Iridium(III) Complex with an N^O Ligand as a Hg2±Selective Chemodosimeter and Logic Gate
Yi Liu; Meiyi Li; Qiang Zhao; Huazhou Wu; Kewei Huang; Fuyou Li; Inorganic Chemistry 50 (2011) 5969–5977; doi:10.1021/ic102481x

data_4325469
_publ_section_title
;
 Phosphorescent Iridium(III) Complex with an N^O Ligand as a
 Hg2+-Selective Chemodosimeter and Logic Gate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5969
_journal_page_last               5977
_journal_paper_doi               10.1021/ic102481x
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C35 H24 Ir N3 O S'
_chemical_formula_sum            'C35 H24 Ir N3 O S'
_chemical_formula_weight         726.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.631(8)
_cell_angle_beta                 68.776(7)
_cell_angle_gamma                71.478(8)
_cell_formula_units_Z            2
_cell_length_a                   10.8920(12)
_cell_length_b                   11.6541(14)
_cell_length_c                   12.0711(16)
_cell_measurement_reflns_used    4539
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.8
_cell_volume                     1338.9(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Rigaku Saturn CCD area detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0609
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11655
_diffrn_reflns_theta_full        27.89
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.100
_exptl_absorpt_correction_T_max  0.5354
_exptl_absorpt_correction_T_min  0.4000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_description       prism
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.564
_refine_diff_density_min         -3.680
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         6297
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0304
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0321P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0702
_reflns_number_gt                5554
_reflns_number_total             6297
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102481x_si_002.cif
_cod_data_source_block           shelxl
_cod_database_code               4325469