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_4113849
_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            'C86 H79 B F24 O3 P2 Ru S2 W'
_chemical_formula_weight         2038.33
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                103.543(3)
_cell_angle_beta                 104.860(1)
_cell_angle_gamma                95.669(1)
_cell_formula_units_Z            2
_cell_length_a                   13.929(1)
_cell_length_b                   14.281(2)
_cell_length_c                   23.637(3)
_cell_measurement_temperature    173.2
_cell_volume                     4354.7(9)
_computing_cell_refinement       D*TREK
_computing_data_collection       D*TREK
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    'DIRDIF94 (PATTY)'
_diffrn_measured_fraction_theta_full 0.9781
_diffrn_measured_fraction_theta_max 0.9781
_diffrn_measurement_device_type  'Quantum CCD/Rigaku AFC7'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            19583
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_exptl_absorpt_coefficient_mu    1.678
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.58
_refine_diff_density_min         -1.12
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.600
_refine_ls_number_parameters     1085
_refine_ls_number_reflns         18199
_refine_ls_R_factor_gt           0.0582
_refine_ls_shift/su_max          0.0011
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00063|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0686
_reflns_number_gt                14010
_reflns_number_total             19555
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja029941xsi20030328_023805_5.cif
_cod_data_source_block           '[Cp*W(OH)S2RuH(PPh3)2](BAr4)ether(7a)'
_cod_original_cell_volume        4354.7(7)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C86 H79 B F24 O3 P2 S2 Ru W '
_cod_database_code               4113849