Nitrogen Atom Insertion into Ir-S and C-S Bonds Initiated by Photolysis of Iridium(III)-Azido-Dithiocarbamato Complexes
Takayoshi Suzuki; Antonio G. DiPasquale; James M. Mayer; Journal of the American Chemical Society 125 (2003) 10514–10515; doi:10.1021/ja0365779

data_4114119
_publ_contact_author
;
          Mayer, James M.
    Department of Chemistry
    University of Washington
    Seattle, WA 98195
    USA
;
_publ_contact_author_email       mayer@chem.washington.edu
_publ_section_title
;
 Nitrogen Atom Insertion into Ir-S and C-S Bonds Initiated by Photolysis
 of Iridium(III)-Azido-Dithiocarbamato Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10514
_journal_page_last               10515
_journal_paper_doi               10.1021/ja0365779
_journal_volume                  125
_journal_year                    2003
_chemical_formula_moiety         'C13 H21 Ir N2 S2'
_chemical_formula_sum            'C13 H21 Ir N2 S2'
_chemical_formula_weight         461.64
_chemical_name_common            suzuki06
_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                 101.8080(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7290(3)
_cell_length_b                   11.2510(4)
_cell_length_c                   14.1330(6)
_cell_measurement_reflns_used    273
_cell_measurement_temperature    130(2)
_cell_volume                     1514.28(10)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction        HKL-2000
_computing_molecular_graphics    'maXus, Zortep'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_sigmaI/netI    0.0775
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5827
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         3.62
_exptl_absorpt_coefficient_mu    9.078
_exptl_absorpt_correction_T_max  0.4088
_exptl_absorpt_correction_T_min  0.2640
_exptl_absorpt_correction_type   HKL-2000
_exptl_absorpt_process_details   'numerical, using redundancy'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    2.025
_exptl_crystal_description       prism
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.946
_refine_diff_density_min         -1.720
_refine_diff_density_rms         0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         3575
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0384
_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^)+(0.0200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0776
_reflns_number_gt                2577
_reflns_number_total             3575
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0365779si20030610_061323.cif
_cod_data_source_block           shelxl
_cod_database_code               4114119