Two-Electron Reduction of a Rh-Mo-Rh Dithiolato Complex To Form a Triplet Ground State Associated with a Change in CO Coordination Mode
Muratsugu, Satoshi; Sodeyama, Keitaro; Kitamura, Fusao; Sugimoto, Manabu; Tsuneyuki, Shinji; Miyashita, Seiji; Kato, Tatsuhisa; Nishihara, Hiroshi; JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 131 (2009) 1388–; doi:10.1021/ja8090577

data_4101600
_publ_section_title
;
 Two-Electron Reduction of a Rh-Mo-Rh Dithiolato Complex To Form a
 Triplet Ground State Associated with a Change in CO Coordination Mode
;
_journal_issue                   4
_journal_name_full               'JOURNAL OF THE AMERICAN CHEMICAL SOCIETY'
_journal_page_first              1388
_journal_paper_doi               10.1021/ja8090577
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C34 H38 Mo O2 Rh2 S4'
_chemical_formula_sum            'C34 H38 Mo O2 Rh2 S4'
_chemical_formula_weight         908.64
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_date             2008-03-17T10:04:14-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.049(5)
_cell_length_b                   14.373(5)
_cell_length_c                   22.479(5)
_cell_measurement_reflns_used    19031
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0043
_cell_volume                     6801(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            52417
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    1.598
_exptl_absorpt_correction_T_max  0.8565
_exptl_absorpt_correction_T_min  0.7405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3632
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.973
_refine_diff_density_min         -0.764
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         7802
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.184
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0231P)^2^+15.4050P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.071
_reflns_number_gt                7133
_reflns_number_total             7802
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            reformated.cif
_cod_data_source_block           new
_cod_original_sg_symbol_H-M      'P bca'
_cod_database_code               4101600