Synthesis, Electrochemistry, and Reactivity of New Iridium(III) and Rhodium(III) Hydrides
Hu, Yue; Li, Ling; Shaw, Anthony P.; Norton, Jack R.; Sattler, Wesley; Rong, Yi; Organometallics 31 (2012) 5058–; doi:10.1021/om300398r

data_4078763
_publ_section_title
;
 Synthesis, Electrochemistry, and Reactivity of New Iridium(III) and
 Rhodium(III) Hydrides
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              5058
_journal_paper_doi               10.1021/om300398r
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C23 H26 F6 Ir N2 P'
_chemical_formula_weight         667.63
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 101.8780(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.294(2)
_cell_length_b                   13.2622(12)
_cell_length_c                   15.6968(15)
_cell_measurement_temperature    150(2)
_cell_volume                     4745.4(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_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  0.0588
_diffrn_reflns_av_sigmaI/netI    0.0502
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            80448
_diffrn_reflns_theta_full        32.71
_diffrn_reflns_theta_max         32.71
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    5.755
_exptl_absorpt_correction_T_max  0.6888
_exptl_absorpt_correction_T_min  0.2067
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.869
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.605
_refine_diff_density_min         -1.271
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     646
_refine_ls_number_reflns         16687
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0331
_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^)+(0.0250P)^2^+6.9386P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0643
_refine_ls_wR_factor_ref         0.0721
_reflns_number_gt                12725
_reflns_number_total             16687
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300398r_si_002.cif
_cod_data_source_block           yh1s10_new
_cod_original_cell_volume        4745.4(8)
_cod_database_code               4078763