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_4114597
_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, C5 H12'
_chemical_formula_sum            'C45 H90 Ir2 N6 P2'
_chemical_formula_weight         1161.57
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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                98.2550(10)
_cell_angle_beta                 97.9660(10)
_cell_angle_gamma                115.2470(10)
_cell_formula_units_Z            2
_cell_length_a                   12.3141(9)
_cell_length_b                   12.4948(8)
_cell_length_c                   18.1104(12)
_cell_measurement_reflns_used    4187
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.22
_cell_measurement_theta_min      2.26
_cell_volume                     2431.3(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 0.977
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_device_type  'Bruker SMART APEX CCD system'
_diffrn_measurement_method       '\w rotations with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0867
_diffrn_reflns_av_sigmaI/netI    0.1250
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29989
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.78
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        'no decay'
_exptl_absorpt_coefficient_mu    5.570
_exptl_absorpt_correction_T_max  0.606
_exptl_absorpt_correction_T_min  0.337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; SADABS: Area-Detector Absorption Correction. (1996)  Bruker-AXS 
  within SAINT+ package, v. 6.01.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.604
_refine_diff_density_min         -2.135
_refine_diff_density_rms         0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         11426
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      0.937
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0598
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0424P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1282
_reflns_number_gt                6901
_reflns_number_total             11426
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja016753i_s2_3.cif
_cod_data_source_block           compound3
_cod_database_code               4114597