Cationic Iridium(III) Complexes Bearing Phosphaalkene and 2-Pyridylphenyl Ligands
Hayashi, Akito; Ishiyama, Takeshi; Okazaki, Masaaki; Ozawa, Fumiyuki; Organometallics 26 (2007) 3708–; doi:10.1021/om700275s

data_4073336
_publ_section_title
;
 Cationic Iridium(III) Complexes Bearing Phosphaalkene and 2-Pyridylphenyl
 Ligands
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              3708
_journal_paper_doi               10.1021/om700275s
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C83 H100 F3 Ir N2 O5 P2 S'
_chemical_formula_weight         1548.85
_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                 92.193(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.266(6)
_cell_length_b                   24.292(9)
_cell_length_c                   21.352(8)
_cell_measurement_temperature    173(2)
_cell_volume                     7394(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0882
_diffrn_reflns_av_sigmaI/netI    0.0907
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            57524
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    1.938
_exptl_absorpt_correction_T_max  0.8926
_exptl_absorpt_correction_T_min  0.8298
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3208
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.771
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     892
_refine_ls_number_reflns         16695
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0604
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0432P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1164
_reflns_number_gt                12983
_reflns_number_total             16695
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700275s-file001.cif
_cod_data_source_block           hay7033
_cod_database_code               4073336