A Functional Hydrogenase Model: Reversible Interconversion of H2 and H2O by a Hydroxo/Sulfido-Bridged Dinuclear Ruthenium-Germanium Complex
Tsuyoshi Matsumoto; Yukiko Nakaya; Naohisa Itakura; Kazuyuki Tatsumi; Journal of the American Chemical Society 130 (2008) 2458–2459; doi:10.1021/ja711325f

data_4107474
_publ_section_title
;
 A Functional Hydrogenase Model: Reversible Interconversion of H2 and H2O
 by a Hydroxo/Sulfido-Bridged Dinuclear Ruthenium-Germanium Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2458
_journal_page_last               2459
_journal_paper_doi               10.1021/ja711325f
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C52 H54 Ge P Ru S, C32 H12 B F24, C H2 Cl2 '
_chemical_formula_sum            'C85 H68 B Cl2 F24 Ge P Ru S'
_chemical_formula_weight         1863.84
_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                90.6916(18)
_cell_angle_beta                 108.532(3)
_cell_angle_gamma                106.966(3)
_cell_formula_units_Z            2
_cell_length_a                   15.8848(14)
_cell_length_b                   16.5788(11)
_cell_length_c                   16.9656(13)
_cell_measurement_reflns_used    32216
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     4024.7(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32216
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.774
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_correction_T_min  0.841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1880.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.78
_refine_diff_density_min         -1.18
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     1170
_refine_ls_number_reflns         17571
_refine_ls_R_factor_gt           0.0562
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0005Fo^2^ + 2.0000\s(Fo^2^) + 0.5000]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1300
_reflns_number_gt                14224
_reflns_number_total             17571
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja711325f-file004_1.cif
_cod_data_source_block           '_[Dmp(Dep)GeSRu(H)PPh3][BA'
_cod_original_formula_sum        'C85 H68 B Cl2 F24 Ge P Ru S '
_cod_database_code               4107474