A bimetallic iridium(II) catalyst: [{Ir(IDipp)(H)}2][BF4]2 (IDipp = 1,3-bis(2,6-diisopropylphenylimidazol-2-ylidene))
Laura Rubio-Perez; Manuel Iglesias; Julen Munarriz; Victor Polo; Pablo J. Sanz Miguel; Jesus J. Perez-Torrente; Luis A. Oro; Chem.Commun. 51 (2015) 9860–; doi:10.1039/C5cc03296B

data_7117275
_publ_section_title
;
 A bimetallic iridium(II) catalyst: [{Ir(IDipp)(H)}2][BF4]2 (IDipp =
 1,3-bis(2,6-diisopropylphenylimidazol-2-ylidene))
;
_journal_name_full               Chem.Commun.
_journal_page_first              9860
_journal_paper_doi               10.1039/C5cc03296B
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C54 H74 Ir2 N4, 2(B F4), 2(C H2 Cl2)'
_chemical_formula_sum            'C56 H78 B2 Cl4 F8 Ir2 N4'
_chemical_formula_weight         1507.04
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-02-04T12:24:57-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-02-16 deposited with the CCDC.
2015-05-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.101(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.338(2)
_cell_length_b                   16.601(2)
_cell_length_c                   18.949(2)
_cell_measurement_reflns_used    9969
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.45
_cell_volume                     6059.1(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27196
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         28.54
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    4.628
_exptl_absorpt_correction_T_max  0.317
_exptl_absorpt_correction_T_min  0.215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             2984
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         7.365
_refine_diff_density_min         -1.539
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         7154
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0499P)^2^+91.9966P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.106
_refine_ls_wR_factor_ref         0.1148
_reflns_number_gt                5661
_reflns_number_total             7154
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc03296b2.cif
_cod_data_source_block           1
_cod_original_cell_volume        6059.0(13)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7117275