Reversible Heterolysis of H2 Mediated by an M-S(Thiolate) Bond (M = Ir, Rh): A Mechanistic Implication for [NiFe] Hydrogenase
Yasuhiro Ohki; Mayumi Sakamoto; Kazuyuki Tatsumi; Journal of the American Chemical Society 130 (2008) 11610–11611; doi:10.1021/ja804848w

data_4108290
_publ_section_title
;
 Reversible Heterolysis of H2 Mediated by an M-S(Thiolate) Bond (M = Ir,
 Rh): A Mechanistic Implication for [NiFe] Hydrogenase
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11610
_journal_page_last               11611
_journal_paper_doi               10.1021/ja804848w
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C69 H63 B F24 Ir P S '
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_symmetry_cell_setting           monoclinic
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_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.6850(19)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   12.4289(16)
_cell_length_b                   28.292(3)
_cell_length_c                   20.207(3)
_cell_measurement_reflns_used    11476
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     6982.4(16)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS97
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.100
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -35
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_diffrn_reflns_limit_l_min       -26
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_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    2.074
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_description       block
_exptl_crystal_F_000             3224.00
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.67
_refine_diff_density_min         -2.13
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
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_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0765P)^2^+32.2562P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja804848w_si_002_7.cif
_cod_data_source_block           '__saka159'
_cod_original_cell_volume        6982.2(15)
_cod_original_formula_sum        'C69 H63 B F24 Ir P S '
_cod_database_code               4108290