Dihydrogen activation by sulfido-bridged dinuclear Ru/Ge complexes: insight into the [NiFe] hydrogenase unready state
Tsuyoshi Matsumoto; Naohisa Itakura; Yukiko Nakaya; Kazuyuki Tatsumi; Chem.Commun. 47 (2011) 1030–; doi:10.1039/c0cc03391j

data_7105846
_publ_section_title
;
 Dihydrogen activation by sulfido-bridged dinuclear Ru/Ge complexes:
 insight into the [NiFe] hydrogenase unready state
;
_journal_name_full               Chem.Commun.
_journal_page_first              1030
_journal_paper_doi               10.1039/c0cc03391j
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C72 H66 B F24 Ge P Ru S'
_chemical_formula_sum            'C72 H66 B F24 Ge P Ru S'
_chemical_formula_weight         1633.77
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                68.826(12)
_cell_angle_beta                 70.639(11)
_cell_angle_gamma                79.729(13)
_cell_formula_units_Z            2
_cell_length_a                   12.057(3)
_cell_length_b                   16.670(4)
_cell_length_c                   20.047(3)
_cell_measurement_reflns_used    9581
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.10
_cell_volume                     3536.9(14)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            29042
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.796
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1650.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.910
_refine_diff_density_min         -1.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     906
_refine_ls_number_reflns         15512
_refine_ls_number_restraints     3
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0625P)^2^+9.5032P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1597
_reflns_number_gt                11128
_reflns_number_total             15512
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            C0CC03391J.TXT
_cod_data_source_block           '_5b-Dmp(Dep)Ge(S)(H)RuPEt3-BArF4'
_cod_database_code               7105846