Sequential C-H Activation and Dinuclear Insertion of Ethylene Promoted by a Diiridium Complex
Yaofeng Yuan; M. Victoria Jiménez; Eduardo Sola; Fernando J. Lahoz; Luis A. Oro; Journal of the American Chemical Society 124 (2002) 752–753; doi:10.1021/ja016753i

data_4114596
_publ_contact_author_address
;
  Departamento de Qu\'imica Inorg\'anica - I.C.M.A.
  Facultad de Ciencias
  Universidad de Zaragoza - C.S.I.C.
  50009 Zaragoza, Spain
;
_publ_contact_author_email       lahoz@posta.unizar.es
_publ_contact_author_fax         '+34 976 761187'
_publ_contact_author_name        'Dr. Fernando J. Lahoz'
_publ_contact_author_phone       '+34 976 761147'
_publ_section_title
;
 Sequential C-H Activation and Dinuclear Insertion of Ethylene Promoted by
 a Diiridium Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              752
_journal_page_last               753
_journal_paper_doi               10.1021/ja016753i
_journal_volume                  124
_journal_year                    2002
_chemical_formula_moiety         'C40 H78 Ir2 N6 P2'
_chemical_formula_sum            'C40 H78 Ir2 N6 P2'
_chemical_formula_weight         1089.42
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_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                80.516(2)
_cell_angle_beta                 71.532(2)
_cell_angle_gamma                63.5240(10)
_cell_formula_units_Z            2
_cell_length_a                   13.8023(12)
_cell_length_b                   13.8562(12)
_cell_length_c                   13.9187(11)
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_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      40.37
_cell_measurement_theta_min      4.57
_cell_volume                     2259.2(3)
_computing_cell_refinement       'SAINT+ v. 6.01 (Bruker AXS, 2000)'
_computing_data_collection       'SMART v. 5.611 (Bruker AXS, 2000)'
_computing_data_reduction        'SAINT+ v. 6.01 (Bruker AXS, 2000)'
_computing_molecular_graphics    'XP program, SHELXTL v6.10,Bruker2000'
_computing_publication_material  'XCIF program, SHELXTLv6.10,BrukerAXS'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.871
_diffrn_measurement_device_type  'Bruker SMART APEX CCD system'
_diffrn_measurement_method       '\w rotations with narrow frames'
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14643
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.71
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        'no decay'
_exptl_absorpt_coefficient_mu    5.989
_exptl_absorpt_correction_T_max  0.685
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_exptl_absorpt_process_details
; SADABS: Area-Detector Absorption Correction. (1996)  Bruker-AXS 
  within SAINT+ package, v. 6.01.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             1088
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_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.075
_refine_diff_density_max         1.496
_refine_diff_density_min         -1.728
_refine_diff_density_rms         0.228
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         10184
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.703
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0868
_reflns_number_gt                5386
_reflns_number_total             10184
_reflns_threshold_expression     >2sigma(I)
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_cod_data_source_block           compound2
_cod_database_code               4114596