Heterolytic Cleavage of Dihydrogen Promoted by Sulfido-Bridged Tungsten-Ruthenium Dinuclear Complexes
Yasuhiro Ohki; Nobuo Matsuura; Tadashi Marumoto; Hiroyuki Kawaguchi; Kazuyuki Tatsumi; Journal of the American Chemical Society 125 (2003) 7978–7988; doi:10.1021/ja029941x

data_4113847
_publ_contact_author_address
;           
Department of Chemistry, Nagoya University, Furo-cho, Chikusa-ku, 
Nagoya 464-8602, Japan
;
_publ_contact_author_email       i45100a@nucc.cc.nagoya-u.ac.jp
_publ_contact_author_fax         +81-52-789-2943
_publ_contact_author_name        'Kazuyuki Tatsumi'
_publ_contact_author_phone       +81-52-789-2476
_publ_section_title
;
 Heterolytic Cleavage of Dihydrogen Promoted by Sulfido-Bridged
 Tungsten-Ruthenium Dinuclear Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7978
_journal_page_last               7988
_journal_paper_doi               10.1021/ja029941x
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C47 H47 Cl3 O P2 Ru S2 W'
_chemical_formula_weight         1145.23
_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                   23.7028(5)
_cell_length_b                   14.8984(1)
_cell_length_c                   12.9654(1)
_cell_measurement_temperature    273.2
_cell_volume                     4578.52(11)
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5420
_exptl_absorpt_coefficient_mu    3.214
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         2.71
_refine_diff_density_min         -0.92
_refine_ls_abs_structure_Flack   0.622(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.015
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     514
_refine_ls_number_reflns         5355
_refine_ls_R_factor_gt           0.0264
_refine_ls_shift/su_max          0.0020
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0419
_reflns_number_gt                5355
_reflns_number_total             0
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja029941xsi20030328_023805_3.cif
_cod_data_source_block           Cp*W(O)(m-S)2RuCl(PPh3)2(5a)
_cod_original_cell_volume        4578.52(8)
_cod_original_sg_symbol_H-M      'P n a 21 '
_cod_original_formula_sum        'C47 H47 Cl3 O P2 S2 Ru W '
_cod_database_code               4113847