Syntheses, Structures, and Reactivities of Mono- and Dinuclear Iridium Thiolato Complexes Containing Nitrosyl Ligands
Shoji Matsukawa; Shigeki Kuwata; Masanobu Hidai; Inorganic Chemistry 39 (2000) 791–798; doi:10.1021/ic990805b

data_4300102
_publ_contact_author_address
;
    Department of Chemistry and Biotechnology, Graduate School of Engineerin
g, The University of Tokyo, Hongo, Bunkyo-ku, Tokyo 113-8656, Japan
;
_publ_contact_author_email       ' hidai@chembio.t.u-tokyo.ac.jp '
_publ_contact_author_fax         ' +81-3-5841-7265 '
_publ_contact_author_name        ' Masanobu HIDAI'
_publ_contact_author_phone       ' +81-3-5841-7261 '
_publ_section_title
;
Syntheses, Structures, and Reactivities of Mono- and Dinuclear Iridium
Thiolato Complexes Containing Nitrosyl Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              791
_journal_page_last               798
_journal_paper_doi               10.1021/ic990805b
_journal_volume                  39
_journal_year                    2000
_chemical_formula_moiety         'C36 H37 Ir N O P S2 '
_chemical_formula_sum            'C36 H37 Ir N O P S2'
_chemical_formula_weight         787.01
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             'Tue Apr 27 12:02:29 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 100.44(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.865(2)
_cell_length_b                   17.006(2)
_cell_length_c                   18.572(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      14.9
_cell_measurement_theta_min      14.8
_cell_volume                     3374.7(8)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    'DIRDIF92 (PATTY)'
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.02009
_diffrn_orient_matrix_UB_12      0.03171
_diffrn_orient_matrix_UB_13      0.04598
_diffrn_orient_matrix_UB_21      0.00862
_diffrn_orient_matrix_UB_22      -0.04947
_diffrn_orient_matrix_UB_23      0.02960
_diffrn_orient_matrix_UB_31      0.09100
_diffrn_orient_matrix_UB_32      -0.00231
_diffrn_orient_matrix_UB_33      -0.00275
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_av_sigmaI/netI    0.059
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            4964
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        7.01
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.167
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.526
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            darkbrown
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       XDIM
_exptl_crystal_F_000             1568.00
_exptl_crystal_size_max          1.000
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.32
_refine_diff_density_min         -0.84
_refine_ls_extinction_coef       0.0139(2)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   2.235
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     380
_refine_ls_number_reflns         3473
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.0130
_refine_ls_shift/su_mean         0.0010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00001|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0369
_refine_ls_wR_factor_ref         0.0369
_reflns_number_gt                3473
_reflns_number_total             4632
_reflns_threshold_expression     >2.0sigma(I)
_cod_original_cell_volume        3374.6(7)
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C36 H37 Ir N O P S2 '
_cod_database_code               4300102