Catalytic Activation of H2 under Mild Conditions by an [FeFe]-Hydrogenase Model via an Active μ-Hydride Species
Ning Wang; Mei Wang; Ying Wang; Dehua Zheng; Hongxian Han; Mårten S. G. Ahlquist; Licheng Sun; Journal of the American Chemical Society 135 (2013) 13688–13691; doi:10.1021/ja408376t

data_4120820
_publ_section_title
;
 Catalytic Activation of H2 under Mild Conditions by an [FeFe]-Hydrogenase
 Model via an Active \m-Hydride Species
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13688
_journal_page_last               13691
_journal_paper_doi               10.1021/ja408376t
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C32 H12 B F24, C36 H37 Fe2 N O4 P2 S2'
_chemical_formula_sum            'C68 H49 B F24 Fe2 N O4 P2 S2'
_chemical_formula_weight         1648.65
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.505(2)
_cell_angle_beta                 99.339(2)
_cell_angle_gamma                104.361(2)
_cell_formula_units_Z            2
_cell_length_a                   14.3598(5)
_cell_length_b                   14.7448(5)
_cell_length_c                   19.1321(7)
_cell_measurement_reflns_used    3491
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.99
_cell_measurement_theta_min      2.25
_cell_volume                     3563.4(2)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2007)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0702
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23616
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.621
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_description       needle
_exptl_crystal_F_000             1662
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.836
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     964
_refine_ls_number_reflns         12503
_refine_ls_number_restraints     126
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0579
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0673P)^2^+1.1131P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1360
_refine_ls_wR_factor_ref         0.1500
_reflns_number_gt                8459
_reflns_number_total             12503
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja408376t_si_002.cif
_cod_data_source_block           ok
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4120820