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_4300104
_publ_contact_author_address
;
        Department of Chemistry and Biotechnology, Graduate School of Engine
ering, 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_sum            'C45 H50 Cl2 Ir2 N2 O2 P2 S2'
_chemical_formula_weight         1232.32
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Thu Jun 10 11:25:10 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 93.64(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.538(3)
_cell_length_b                   24.206(2)
_cell_length_c                   15.678(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      19.9
_cell_volume                     4748.6(15)
_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
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.01957
_diffrn_orient_matrix_UB_12      -0.03385
_diffrn_orient_matrix_UB_13      -0.03207
_diffrn_orient_matrix_UB_21      0.04065
_diffrn_orient_matrix_UB_22      0.02329
_diffrn_orient_matrix_UB_23      -0.03945
_diffrn_orient_matrix_UB_31      0.06597
_diffrn_orient_matrix_UB_32      -0.00431
_diffrn_orient_matrix_UB_33      0.03873
_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  0.038
_diffrn_reflns_av_sigmaI/netI    0.073
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11378
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.52
_diffrn_standards_decay_%        -4.53
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.920
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.301
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2400.00
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_refine_diff_density_max         2.54
_refine_diff_density_min         -2.18
_refine_ls_extinction_coef       0.0043(1)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.760
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     515
_refine_ls_number_reflns         7493
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.0450
_refine_ls_shift/su_mean         0.0020
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00010|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0461
_refine_ls_wR_factor_ref         0.0461
_reflns_number_gt                7493
_reflns_number_total             10891
_reflns_threshold_expression     >2.0sigma(I)
_cod_original_cell_volume        4748(1)
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C45 H50 Cl2 Ir2 N2 O2 P2 S2 '
_cod_database_code               4300104