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_4336730
_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 H26 Ir N6 O2, F6 P, C2 H3 N'
_chemical_formula_sum            'C38 H29 F6 Ir N7 O2 P'
_chemical_formula_weight         952.85
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 103.6580(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.3214(12)
_cell_length_b                   15.8998(15)
_cell_length_c                   17.4795(16)
_cell_measurement_reflns_used    5559
_cell_measurement_temperature    181(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     3597.6(6)
_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 0.987
_diffrn_measured_fraction_theta_max 0.957
_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  0.0867
_diffrn_reflns_av_sigmaI/netI    0.0885
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15658
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.69
_diffrn_reflns_theta_min         2.03
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    3.833
_exptl_absorpt_correction_T_max  0.795
_exptl_absorpt_correction_T_min  0.573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2000)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_description       rod
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.541
_refine_diff_density_min         -1.697
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.214
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3635
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.214
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0578
_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^)+(0.01P)^2^+14P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.0972
_reflns_number_gt                3139
_reflns_number_total             3635
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic401983h_si_002.cif
_cod_data_source_block           aldoxime
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4336730