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_4107475
_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         '2(C52 H49 Ge P Ru S), C7 H8 '
_chemical_formula_sum            'C111 H114 Ge2 P2 Ru2 S2'
_chemical_formula_weight         1921.50
_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                98.2174(16)
_cell_angle_beta                 93.0858(17)
_cell_angle_gamma                114.7174(16)
_cell_formula_units_Z            1
_cell_length_a                   10.8312(18)
_cell_length_b                   11.2060(19)
_cell_length_c                   20.876(3)
_cell_measurement_reflns_used    6871
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2259.8(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    SIR92
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.030
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            26370
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.118
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_description       block
_exptl_crystal_F_000             994.00
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.45
_refine_diff_density_min         -0.74
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     617
_refine_ls_number_reflns         10274
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0007Fo^2^ + 2.0000\s(Fo^2^) + 0.5000]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1080
_reflns_number_gt                9337
_reflns_number_total             10274
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja711325f-file004_2.cif
_cod_data_source_block           '_Dmp(Dep)GeSRuPPh3'
_cod_original_formula_sum        'C111 H114 Ge2 P2 Ru2 S2 '
_cod_database_code               4107475