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_4108285
_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         'C38 H50 Cl O Rh S '
_chemical_formula_sum            'C38 H50 Cl O Rh S'
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_symmetry_cell_setting           triclinic
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                84.368(4)
_cell_angle_beta                 84.664(5)
_cell_angle_gamma                78.034(5)
_cell_formula_units_Z            2
_cell_length_a                   11.3944(19)
_cell_length_b                   11.658(2)
_cell_length_c                   13.423(3)
_cell_measurement_reflns_used    5074
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     1731.1(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 0.956
_diffrn_measured_fraction_theta_max 0.956
_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  0.018
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
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_diffrn_reflns_theta_max         27.48
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_exptl_absorpt_correction_T_min  0.888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            bluegreen
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_exptl_crystal_description       block
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_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.62
_refine_diff_density_min         -1.02
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     416
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_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0028Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
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_cod_data_source_block           '_saka03-071101'
_cod_original_cell_volume        1730.9(6)
_cod_original_formula_sum        'C38 H50 Cl O Rh S '
_cod_database_code               4108285