Two Closely Related Iridium(III) Complexes as Colorimetric and Fluorometric Chemodosimeters for Nitrite in Aqueous Solution Operating along Different Modes of Action
Shu Qinghai; Jan W. Bats; Michael Schmittel; Inorganic Chemistry 50 (2011) 10531–10533; doi:10.1021/ic201753v

data_4326735
_publ_section_title
;
 Two Closely Related Iridium(III) Complexes as Colorimetric and
 Fluorometric Chemodosimeters for Nitrite in Aqueous Solution Operating
 along Different Modes of Action
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10531
_journal_page_last               10533
_journal_paper_doi               10.1021/ic201753v
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C30 H20 Ir N3 O2 , 0.333(C H2 Cl2)'
_chemical_formula_sum            'C30.33 H20.67 Cl0.67 Ir N3 O2'
_chemical_formula_weight         675.00
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   19.9314(7)
_cell_length_b                   19.9314(7)
_cell_length_c                   32.9481(16)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    172(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3
_cell_volume                     11335.4(8)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        SAINT
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      172(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  SIEMEN_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  0.0715
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            37086
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  1600
_diffrn_standards_number         378
_exptl_absorpt_coefficient_mu    5.405
_exptl_absorpt_correction_T_max  0.582
_exptl_absorpt_correction_T_min  0.400
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2000)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_description       block
_exptl_crystal_F_000             5904
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.869
_refine_diff_density_min         -0.781
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2694
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0447
_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^)+(0.022P)^2^+75P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0658
_refine_ls_wR_factor_ref         0.0729
_reflns_number_gt                1944
_reflns_number_total             2694
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic201753v_si_002.cif
_cod_data_source_block           qinghai3
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               4326735