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_4110835
_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            'C106 H27 Ir4 O6 P3 S8'
_chemical_formula_weight         2514.47
_chemical_name_systematic
; 
  Ir4(CO)6{mu3-kappa3-PPh2(o-C6H4)P(o-C6H4)PPh(eta1-o-C6H4)}
(mu3-eta2:eta2:eta2-C60)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 100.739(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.472(5)
_cell_length_b                   20.071(6)
_cell_length_c                   22.639(6)
_cell_measurement_temperature    293(2)
_cell_volume                     7800(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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0716
_diffrn_reflns_av_sigmaI/netI    0.0783
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            40827
_diffrn_reflns_theta_full        25.52
_diffrn_reflns_theta_max         25.52
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    7.144
_exptl_crystal_density_diffrn    2.141
_exptl_crystal_F_000             4768
_refine_diff_density_max         1.712
_refine_diff_density_min         -1.794
_refine_diff_density_rms         0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1144
_refine_ls_number_reflns         14530
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0468P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0934
_reflns_number_gt                10388
_reflns_number_total             14530
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0616027si20060307_044823.cif
_cod_data_source_block           e085m
_cod_database_code               4110835