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_7105847
_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         'C40 H53 Ge P Ru S '
_chemical_formula_sum            'C40 H53 Ge P Ru S'
_chemical_formula_weight         770.55
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 91.198(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   16.292(2)
_cell_length_b                   9.2011(14)
_cell_length_c                   24.751(4)
_cell_measurement_reflns_used    8110
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     3709.5(9)
_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_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.077
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            29413
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.343
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1600.00
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.47
_refine_diff_density_min         -1.32
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     450
_refine_ls_number_reflns         8474
_refine_ls_R_factor_gt           0.0568
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0006Fo^2^ + 1.0000\s(Fo^2^) + 0.5000]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1583
_reflns_number_gt                5437
_reflns_number_total             8474
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            C0CC03391J.TXT
_cod_data_source_block           '_Dmp(Dep)GeSPu(PEt3)'
_cod_original_cell_volume        3709.4(9)
_cod_original_formula_sum        'C40 H53 Ge P Ru S '
_cod_database_code               7105847