Synthetic, Electrochemical, and Theoretical Studies of Tetrairidium Clusters Bearing Mono- and Bis[60]fullerene Ligands
Bo Keun Park; Gaehang Lee; Kyoung Hoon Kim; Hongkyu Kang; Chang Yeon Lee; Md. Arzu Miah; Jaehoon Jung; Young-Kyu Han; Joon T. Park; Journal of the American Chemical Society 128 (2006) 11160–11172; doi:10.1021/ja0616027

data_4110834
_publ_section_title
;
 Synthetic, Electrochemical, and Theoretical Studies of Tetrairidium
 Clusters Bearing Mono- and Bis[60]fullerene Ligands
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11160
_journal_page_last               11172
_journal_paper_doi               10.1021/ja0616027
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C50 H33 Ir4 O8 P3'
_chemical_formula_weight         1623.47
_chemical_name_systematic
; 
  Ir4(CO)8{mu-kappa2-PPh2(o-C6H4)PPh}{mu3-PPh2(eta1:eta2-o-C6H4)}
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                91.925(2)
_cell_angle_beta                 101.719(2)
_cell_angle_gamma                116.0700(10)
_cell_formula_units_Z            2
_cell_length_a                   11.0874(10)
_cell_length_b                   11.4719(11)
_cell_length_c                   21.576(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2390.1(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_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  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0789
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14826
_diffrn_reflns_theta_full        28.02
_diffrn_reflns_theta_max         28.02
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    11.254
_exptl_crystal_density_diffrn    2.256
_exptl_crystal_F_000             1500
_refine_diff_density_max         4.458
_refine_diff_density_min         -3.024
_refine_diff_density_rms         0.359
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         10924
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0576
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0857P)^2^+12.8102P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1476
_refine_ls_wR_factor_ref         0.1562
_reflns_number_gt                8759
_reflns_number_total             10924
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0616027si20060307_044804.cif
_cod_data_source_block           f057m
_cod_database_code               4110834