Novel Nucleophilic Reactivity of Disulfido Ligands Coordinated Parallel to M-M (M = Rh, Ir) Bonds
Takanori Nishioka; Hiroaki Kitayama; Brian K. Breedlove; Kimie Shiomi; Isamu Kinoshita; Kiyoshi Isobe; Inorganic Chemistry 43 (2004) 5688–5697; doi:10.1021/ic049855t

data_4311547
_publ_section_title
;
 Novel Nucleophilic Reactivity of Disulfido Ligands Coordinated Parallel
 to M-M (M = Rh, Ir) Bonds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5688
_journal_page_last               5697
_journal_paper_doi               10.1021/ic049855t
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'C49 H59 B S Rh2 '
_chemical_formula_sum            'C49 H59 B Rh2 S'
_chemical_formula_weight         896.69
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.931(2)
_cell_length_b                   8.7984(7)
_cell_length_c                   16.809(1)
_cell_measurement_reflns_used    6395
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     4426.6(5)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 14.62
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.072
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33920
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.822
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_correction_T_min  0.839
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   Coppens_numerical
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.50
_refine_diff_density_min         -0.55
_refine_ls_abs_structure_Flack   0.09(2)
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     478
_refine_ls_number_reflns         8303
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          -0.0650
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0001P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0566
_reflns_number_gt                4644
_reflns_number_total             8303
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            ic049855tsi20040204_025808_06.cif
_cod_data_source_block           7-[(RhCp*)2(CH2)2S(Allyl)](BPh4)
_cod_original_cell_volume        4426(1)
_cod_original_sg_symbol_H-M      'P n a 21 '
_cod_original_formula_sum        'C49 H59 B S Rh2 '
_cod_database_code               4311547