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_4113853
_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            'C49 H48 F3 N O4 P2 Ru S3 W'
_chemical_formula_weight         1214.97
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.9160(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.9743(6)
_cell_length_b                   24.498(2)
_cell_length_c                   14.9406(2)
_cell_measurement_temperature    193.2
_cell_volume                     4746.1(4)
_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            10836
_exptl_absorpt_coefficient_mu    2.999
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            BlackGreen
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_description       XDIM
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.075
_refine_diff_density_max         1.73
_refine_diff_density_min         -0.77
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.042
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     577
_refine_ls_number_reflns         8994
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.0020
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00016|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0355
_reflns_number_gt                8994
_reflns_number_total             0
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja029941xsi20030328_023805_9.cif
_cod_data_source_block           '[Cp*W(O)(S2)Ru(PPh3)2(CH3CN)](OTf)(11b)'
_cod_original_cell_volume        4746.2(3)
_cod_original_formula_sum        'C49 H48 F3 N O4 P2 S3 Ru W '
_cod_database_code               4113853