Synthesis and Reactivity of New Complexes of Rhodium and Iridium with Bis(dichloroimidazolylidene) Ligands. Electronic and Catalytic Implications of the Introduction of the Chloro Substituents in the NHC Rings
Viciano, Mónica; Mas-Marzá, Elena; Sanaú, Mercedes; Peris, Eduardo; Organometallics 25 (2006) 3063–; doi:10.1021/om060174a

data_4075273
_publ_section_title
;
 Synthesis and Reactivity of New Complexes of Rhodium and Iridium with
 Bis(dichloroimidazolylidene) Ligands. Electronic and Catalytic
 Implications of the Introduction of the Chloro Substituents in the NHC
 Rings
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              3063
_journal_paper_doi               10.1021/om060174a
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C13 H12 Cl4 F6 Ir N4 O2 P'
_chemical_formula_weight         735.24
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 104.8820(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.0898(5)
_cell_length_b                   15.8913(10)
_cell_length_c                   8.9124(5)
_cell_measurement_temperature    273(2)
_cell_volume                     1107.32(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_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  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0505
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8929
_diffrn_reflns_theta_full        30.55
_diffrn_reflns_theta_max         30.55
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    6.652
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    2.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.441
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         3387
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0629P)^2^+0.3404P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1176
_reflns_number_gt                2686
_reflns_number_total             3387
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060174asi20060404_100136.cif
_cod_data_source_block           compound_6
_cod_database_code               4075273