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_4325470
_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_sum            'C37 H27 Ir N4 O2'
_chemical_formula_weight         751.83
_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                103.388(2)
_cell_angle_beta                 97.092(2)
_cell_angle_gamma                106.612(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9186(9)
_cell_length_b                   10.4896(10)
_cell_length_c                   16.9431(16)
_cell_measurement_reflns_used    5023
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      51.581
_cell_measurement_theta_min      4.868
_cell_volume                     1446.7(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8596
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    4.657
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7214
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.428
_exptl_crystal_size_mid          0.316
_exptl_crystal_size_min          0.281
_refine_diff_density_max         2.135
_refine_diff_density_min         -1.224
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       0.0065(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         6140
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0426P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0819
_reflns_number_gt                5515
_reflns_number_total             6140
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102481x_si_003.cif
_cod_data_source_block           cd28315
_cod_database_code               4325470