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_4110836
_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            'C147.75 H36 Cl2 Ir4 N O3 P3 S3.5'
_chemical_formula_weight         2917.60
_chemical_name_systematic
; 
 Ir4(CO)3(mu4-CH)(PMe3)2(mu-PMe2)(CNCH2Ph)
(mu-eta2:eta2-C60)(mu4-eta1:eta1:eta2:eta2-C60)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 110.283(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.139(2)
_cell_length_b                   24.386(3)
_cell_length_c                   22.478(3)
_cell_measurement_temperature    173(2)
_cell_volume                     9326(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.936
_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  0.0748
_diffrn_reflns_av_sigmaI/netI    0.1176
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            53694
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    5.948
_exptl_absorpt_correction_T_max  0.6476
_exptl_absorpt_correction_T_min  0.1749
_exptl_crystal_density_diffrn    2.078
_exptl_crystal_F_000             5586
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.216
_refine_diff_density_min         -2.465
_refine_diff_density_rms         0.312
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1374
_refine_ls_number_reflns         21663
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1427
_refine_ls_R_factor_gt           0.0646
_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^)+(0.0831P)^2^+123.8356P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1528
_refine_ls_wR_factor_ref         0.1956
_reflns_number_gt                12207
_reflns_number_total             21663
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0616027si20060307_044839.cif
_cod_data_source_block           bis
_cod_original_cell_volume        9327(2)
_cod_original_formula_sum        'C147.75 H36 Cl2 Ir4 N O3 P3 S3.50'
_cod_database_code               4110836