Functional Sidearm Promoted Electron-Transfer Reactions: A New Route to Metallacarboranes Incorporating theη7-arachno-Carboranyl Ligands
Cheung, Mak-Shuen; Chan, Hoi-Shan; Bi, Siwei; Lin, Zhenyang; Xie, Zuowei; Organometallics 24 (2005) 4333–; doi:10.1021/om050454a

data_4076021
_publ_section_title
;
 Functional Sidearm Promoted Electron-Transfer Reactions:&#x00A0; A New
 Route to Metallacarboranes Incorporating the\h7-arachno-Carboranyl
 Ligands
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              4333
_journal_paper_doi               10.1021/om050454a
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C56 H148 B40 N4 Na O8 Sm5'
_chemical_formula_weight         2212.92
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.9488(13)
_cell_length_b                   29.9488(13)
_cell_length_c                   13.7241(9)
_cell_measurement_temperature    293(2)
_cell_volume                     12309.6(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1789
_diffrn_reflns_av_sigmaI/netI    0.1053
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            22193
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    2.387
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.592
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4388
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.396
_refine_diff_density_min         -1.350
_refine_diff_density_rms         0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         3288
_refine_ls_number_restraints     212
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1759
_refine_ls_R_factor_gt           0.1087
_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^)+(0.1698P)^2^+839.0333P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2636
_refine_ls_wR_factor_ref         0.3387
_reflns_number_gt                1939
_reflns_number_total             3288
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om050454asi20050605_095008.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      I4(1)/a
_cod_database_code               4076021