Heterocumulene Metathesis by Iridium Guanidinate and Ureylene Complexes: Catalysis Involving Reversible Insertion To Form Six-Membered Metallacycles
Andrew W. Holland; Robert G. Bergman; Journal of the American Chemical Society 124 (2002) 9010–9011; doi:10.1021/ja026178y

data_4115006
_publ_section_title
;
 Heterocumulene Metathesis by Iridium Guanidinate and Ureylene Complexes:
 Catalysis Involving Reversible Insertion To Form Six-Membered
 Metallacycles
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9010
_journal_page_last               9011
_journal_paper_doi               10.1021/ja026178y
_journal_volume                  124
_journal_year                    2002
_chemical_formula_moiety         'C25 H29 Ir N2 O '
_chemical_formula_sum            'C25 H29 Ir N2 O'
_chemical_formula_weight         565.74
_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'
_audit_creation_date             'Wed Mar 13 15:18:57 2002'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                72.591(1)
_cell_angle_beta                 79.509(1)
_cell_angle_gamma                75.557(1)
_cell_formula_units_Z            2
_cell_length_a                   8.7517(2)
_cell_length_b                   11.3891(2)
_cell_length_c                   12.1388(1)
_cell_measurement_reflns_used    4194
_cell_measurement_temperature    159.2
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      1.8
_cell_volume                     1110.43(3)
_computing_cell_refinement       'Bruker SAINT v5.04'
_computing_data_collection       'Bruker SMART v5.0'
_computing_data_reduction        'Bruker SAINT v5.04'
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.9352
_diffrn_measured_fraction_theta_max 0.9352
_diffrn_measurement_device_type  'SMART CCD'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3521
_diffrn_reflns_theta_full        24.72
_diffrn_reflns_theta_max         24.72
_exptl_absorpt_coefficient_mu    6.046
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.130
_refine_diff_density_max         1.18
_refine_diff_density_min         -0.89
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3101
_refine_ls_R_factor_gt           0.0222
_refine_ls_shift/su_max          0.0002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0270
_reflns_number_gt                3101
_reflns_number_total             3521
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            ja026178y_s2.cif
_cod_data_source_block           manuscript_JA026178Y
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C25 H29 Ir N2 O '
_cod_database_code               4115006