Optical Response of a Cyclometalated Iridium(III) Hydrazino Complex to Carbon Dioxide: Generation of a Strongly Luminescent Iridium(III) Carbazate
Kyle R. Schwartz; Kent R. Mann; Inorganic Chemistry 50 (2011) 12477–12485; doi:10.1021/ic201286k

data_4327079
_publ_section_title
;
 Optical Response of a Cyclometalated Iridium(III) Hydrazino Complex to
 Carbon Dioxide: Generation of a Strongly Luminescent Iridium(III)
 Carbazate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12477
_journal_page_last               12485
_journal_paper_doi               10.1021/ic201286k
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C22 H24 Ir N6, C F3 O3 S, H2 O'
_chemical_formula_sum            'C23 H26 F3 Ir N6 O4 S'
_chemical_formula_weight         731.76
_chemical_name_common            08160
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 109.883(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.024(3)
_cell_length_b                   9.7170(19)
_cell_length_c                   18.813(4)
_cell_measurement_reflns_used    3312
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.386
_cell_measurement_theta_min      2.3025
_cell_volume                     2582.8(9)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0652
_diffrn_reflns_av_sigmaI/netI    0.0545
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26779
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    5.314
_exptl_absorpt_correction_T_max  0.7770
_exptl_absorpt_correction_T_min  0.1764
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'SADABS, R.Blessing, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.882
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.137
_refine_diff_density_min         -3.129
_refine_diff_density_rms         0.224
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5858
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0412
_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^)+(0.0694P)^2^+2.4045P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1167
_reflns_number_gt                4385
_reflns_number_total             5858
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201286k_si_002_2.cif
_cod_data_source_block           08160a
_cod_database_code               4327079