Synthesis of a Library of Iridium-Containing Dinuclear Complexes with Bridging PNNN and PNNP Ligands (BL), [LM(μ-BL)M'L']BF4. 2. Preparation, Basic Coordination Properties, and Reactivity of the Carbonyl Complexes
Dubs, Christian; Yamamoto, Toshiki; Inagaki, Akiko; Akita, Munetaka; Organometallics 25 (2006) 1359–1367; doi:10.1021/om050897e

data_4074801
_publ_section_title
;
 Synthesis of a Library of Iridium-Containing Dinuclear Complexes with
 Bridging PNNN and PNNP Ligands (BL), [LM(\m-BL)M'L']BF4.
 2. Preparation, Basic Coordination Properties, and Reactivity of the
 Carbonyl Complexes
;
_journal_coden_ASTM              ORGND7
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1359
_journal_page_last               1367
_journal_paper_doi               10.1021/om050897e
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C39 H45 B Cl4 F4 Ir N3 P Rh '
_chemical_formula_sum            'C39 H45 B Cl4 F4 Ir N3 P Rh'
_chemical_formula_weight         1110.52
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                99.43(1)
_cell_angle_beta                 103.25(2)
_cell_angle_gamma                91.89(2)
_cell_formula_units_Z            2
_cell_length_a                   12.795(3)
_cell_length_b                   13.033(4)
_cell_length_c                   14.044(5)
_cell_measurement_reflns_used    9551
_cell_measurement_temperature    213
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2242.7(12)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      213
_diffrn_detector_area_resol_mean 10.00
_diffrn_measurement_device_type  'Rigaku RAXIS-IV Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15787
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    3.660
_exptl_absorpt_correction_T_max  0.694
_exptl_absorpt_correction_T_min  0.498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         3.24
_refine_diff_density_min         -3.75
_refine_ls_extinction_coef       0.0000
_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   1.983
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     469
_refine_ls_number_reflns         7162
_refine_ls_R_factor_gt           0.0907
_refine_ls_shift/su_max          -0.0350
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2660
_reflns_number_gt                7162
_reflns_number_total             9062
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            om050896msi20051225_112810.cif
_cod_data_source_block           compound_7a
_cod_original_cell_volume        2242(1)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C39 H45 B Cl4 F4 Ir N3 P Rh '
_cod_database_code               4074801