Well-Defined Ir/Pd Complexes with a Triazolyl-diylidene Bridge as Catalysts for Multiple Tandem Reactions
Alessandro Zanardi; José A. Mata; Eduardo Peris; Journal of the American Chemical Society 131 (2009) 14531–14537; doi:10.1021/ja906028g

data_4105116
_publ_contact_author_address
;Universitat Jaume I
Avda. Vicent Sos Baynat s/n
12071 Castell\'o (Spain)
;
_publ_contact_author_email       jmata@qio.uji.es
_publ_contact_author_fax         964728214
_publ_contact_author_name        'Jose A. Mata Martinez'
_publ_contact_author_phone       964729166
_publ_section_title
;
 Well-Defined Ir/Pd Complexes with a Triazolyl-diylidene Bridge as
 Catalysts for Multiple Tandem Reactions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14531
_journal_page_last               14537
_journal_paper_doi               10.1021/ja906028g
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C15 H25 Cl2 Ir N3, F6 P'
_chemical_formula_sum            'C15 H25 Cl2 F6 Ir N3 P'
_chemical_formula_weight         655.45
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.996(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.1008(10)
_cell_length_b                   8.8050(10)
_cell_length_c                   14.0629(15)
_cell_measurement_temperature    293(2)
_cell_volume                     1083.3(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0790
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4176
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    6.540
_exptl_absorpt_correction_T_max  0.5906
_exptl_absorpt_correction_T_min  0.4612
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    2.009
_exptl_crystal_description       Prism
_exptl_crystal_F_000             632
_exptl_crystal_recrystallization_method 'Slow CH2Cl2 evaporation'
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.696
_refine_diff_density_min         -1.303
_refine_diff_density_rms         0.185
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.057(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         4176
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0505P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1043
_reflns_number_gt                3539
_reflns_number_total             4176
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja906028g_si_002.cif
_cod_data_source_block           str1034m
_cod_database_code               4105116