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_4326736
_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         '[(C11 H8 N)2 (N O2)2 Ir Na (C3 H7 N O)]2'
_chemical_formula_sum            'C56 H60 Ir2 N12 Na2 O12'
_chemical_formula_weight         1523.54
_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                 107.3090(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.8749(6)
_cell_length_b                   10.3972(5)
_cell_length_c                   20.9243(10)
_cell_measurement_reflns_used    7164
_cell_measurement_temperature    169(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      3
_cell_volume                     2881.8(2)
_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      169(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  SIEMENS_SMART_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  0.0434
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            32949
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  1600
_diffrn_standards_number         533
_exptl_absorpt_coefficient_mu    4.701
_exptl_absorpt_correction_T_max  0.518
_exptl_absorpt_correction_T_min  0.371
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_description       block
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.738
_refine_diff_density_min         -0.900
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       0.00015(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   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         7350
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0310
_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^)+(0.02P)^2^+2P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0488
_refine_ls_wR_factor_ref         0.0555
_reflns_number_gt                4828
_reflns_number_total             7350
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic201753v_si_003.cif
_cod_data_source_block           qinghai4
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4326736