C‒H activation on a diphosphine and hydrido-bridged diiridium complex: generation and detection of an active IrII‒IrII species [(Cp*Ir)2(μ-dmpm)(μ-H)]+
Takahashi, Yoshinori; Nonogawa, Mitsuru; Fujita, Ken-ichi; Yamaguchi, Ryohei; Dalton Transactions  (2008) 3546–3552; doi:10.1039/b803626h

data_7004176
_publ_section_title
;
 C--H activation on a diphosphine and hydrido-bridged diiridium
 complex: generation and detection of an active IrII--IrII species
 [(Cp*Ir)2(\m-dmpm)(\m-H)]+
;
_journal_issue                   27
_journal_name_full               'Dalton Transactions'
_journal_page_first              3546
_journal_page_last               3552
_journal_paper_doi               10.1039/b803626h
_journal_year                    2008
_chemical_formula_moiety         'C31 H50 F3 Ir2 N O3 P2 S '
_chemical_formula_sum            'C31 H50 F3 Ir2 N O3 P2 S'
_chemical_formula_weight         1020.18
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 117.595(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   17.7878(14)
_cell_length_b                   12.3618(17)
_cell_length_c                   18.402(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.3
_cell_volume                     3586.1(7)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    'DIRDIF99 (PATTY)'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku AFC5S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8475
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.629
_exptl_absorpt_correction_T_max  0.069
_exptl_absorpt_correction_T_min  0.042
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.889
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1976.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_diff_density_max         5.55
_refine_diff_density_min         -2.43
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     436
_refine_ls_number_reflns         5785
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0025Fo^2^ + 1.0000\s(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0598
_reflns_number_gt                5785
_reflns_number_total             8206
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b803626h.txt
_cod_data_source_block           '_complex12'
_cod_original_formula_sum        'C31 H50 F3 Ir2 N O3 P2 S '
_cod_database_code               7004176