Iridium-Based Lab-on-a-Molecule for Hg2+ and ClO- with Two Distinct Light-Up Emissions
Kun Chen; Jan W. Bats; Michael Schmittel; Inorganic Chemistry 52 (2013) 12863–12865; doi:10.1021/ic401983h

data_4336731
_publ_section_title
;
 Iridium-Based Lab-on-a-Molecule for Hg2+ and ClO- with Two Distinct
 Light-Up Emissions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12863
_journal_page_last               12865
_journal_paper_doi               10.1021/ic401983h
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C36 H24 Ir N4 O4, F6 P'
_chemical_formula_sum            'C36 H24 F6 Ir N4 O4 P'
_chemical_formula_weight         913.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.1520(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.2322(9)
_cell_length_b                   21.8580(16)
_cell_length_c                   15.8296(12)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    181(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     4178.5(5)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      181(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  SIEMENS_SMART_1K_CCD
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0935
_diffrn_reflns_av_sigmaI/netI    0.0880
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            43665
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  900
_diffrn_standards_number         950
_exptl_absorpt_coefficient_mu    3.298
_exptl_absorpt_correction_T_max  0.768
_exptl_absorpt_correction_T_min  0.568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_description       rod
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.659
_refine_diff_density_min         -4.452
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         9248
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0658
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.05P)^2^+32P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1419
_refine_ls_wR_factor_ref         0.1511
_reflns_number_gt                6949
_reflns_number_total             9248
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic401983h_si_003.cif
_cod_data_source_block           acid
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4336731