Synthesis and Reactivity of a Dithiolate-Bridged Ruthenium−Rhodium Heterobimetallic Dihydride Complex
Takemoto, Shin; Shimadzu, Daisuke; Kamikawa, Ken; Matsuzaka, Hiroyuki; Nomura, Ryoki; Organometallics 25 (2006) 982–; doi:10.1021/om050871n

data_4074775
_publ_section_title
;
 Synthesis and Reactivity of a Dithiolate-Bridged Ruthenium&#x2212;Rhodium
 Heterobimetallic Dihydride Complex
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              982
_journal_paper_doi               10.1021/om050871n
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C53 H47 Rh Ru S2'
_chemical_formula_weight         952.01
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.065(5)
_cell_angle_beta                 100.779(5)
_cell_angle_gamma                108.421(5)
_cell_formula_units_Z            2
_cell_length_a                   13.4280(14)
_cell_length_b                   13.4077(17)
_cell_length_c                   13.450(2)
_cell_measurement_temperature    296(2)
_cell_volume                     2228.5(5)
_computing_cell_refinement       'RIGAKU PROCESS AUTO'
_computing_data_collection       'RIGAKU PROCESS AUTO'
_computing_data_reduction        'RIGAKU PROCESS AUTO'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'RIGAKU RAXIS RAPID'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0599
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21389
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    0.838
_exptl_absorpt_correction_T_max  0.7872
_exptl_absorpt_correction_T_min  0.6795
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ABSCOR
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.380
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         10103
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0430
_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^)+(0.0555P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.1036
_reflns_number_gt                6628
_reflns_number_total             10103
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om050871nsi20051007_095742.cif
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_original_cell_volume        2228.4(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4074775