Bis[iridium(I)] Complex of Inverted N-Confused Porphyrin
Motoki Toganoh; Jo Konagawa; Hiroyuki Furuta; Inorganic Chemistry 45 (2006) 3852–3854; doi:10.1021/ic060203+

data_4327287
_publ_contact_author_email       hfuruta@cstf.kyushu-u.ac.jp
_publ_contact_author_fax         (+81)92-802-2865
_publ_contact_author_name        'Hiroyuki Furuta'
_publ_contact_author_phone       (+81)92-802-2865
_publ_section_title
;
 Bis[iridium(I)] Complex of Inverted N-Confused Porphyrin
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3852
_journal_page_last               3854
_journal_paper_doi               10.1021/ic060203+
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C48 H28 Ir2 N4 O4'
_chemical_formula_sum            'C48 H28 Ir2 N4 O4'
_chemical_formula_weight         1109.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.996(3)
_cell_angle_beta                 96.263(3)
_cell_angle_gamma                115.318(3)
_cell_formula_units_Z            2
_cell_length_a                   11.305(2)
_cell_length_b                   12.171(2)
_cell_length_c                   16.957(3)
_cell_measurement_temperature    223(2)
_cell_volume                     1957.0(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0913
_diffrn_reflns_av_sigmaI/netI    0.0917
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12883
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    6.845
_exptl_absorpt_correction_T_max  0.6458
_exptl_absorpt_correction_T_min  0.3721
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark  red'
_exptl_crystal_density_diffrn    1.882
_exptl_crystal_description       prism
_exptl_crystal_F_000             1060
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         3.906
_refine_diff_density_min         -2.105
_refine_diff_density_rms         0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         8574
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.935
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0685P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1291
_reflns_number_gt                5869
_reflns_number_total             8574
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0602032Bsi20060206_011842.cif
_cod_data_source_block           ncpir2
_cod_database_code               4327287