Dithiolato-Bridged Dinuclear Iron-Nickel Complexes [Fe(CO)2(CN)2(μ-SCH2CH2CH2S)Ni(S2CNR2)]-Modeling the Active Site of [NiFe] Hydrogenase
Zilong Li; Yasuhiro Ohki; Kazuyuki Tatsumi; Journal of the American Chemical Society 127 (2005) 8950–8951; doi:10.1021/ja051590+

data_4111778
_publ_section_title
;
 Dithiolato-Bridged Dinuclear Iron-Nickel Complexes
 [Fe(CO)2(CN)2(\m-SCH2CH2CH2S)Ni(S2CNR2)]-Modeling the Active Site of
 [NiFe] Hydrogenase
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8950
_journal_page_last               8951
_journal_paper_doi               10.1021/ja051590+
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C74 H72 Fe2 N6 Ni2 O4 P2 S8'
_chemical_formula_weight         1656.94
_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'
_cell_angle_alpha                65.103(11)
_cell_angle_beta                 74.969(10)
_cell_angle_gamma                89.502(14)
_cell_formula_units_Z            2
_cell_length_a                   13.0487(38)
_cell_length_b                   16.8085(37)
_cell_length_c                   19.9536(41)
_cell_measurement_reflns_used    10005
_cell_measurement_temperature    173.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     3808.6(17)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    'DIRDIF94 (PATTY)'
_diffrn_detector_area_resol_mean 14.71
_diffrn_measured_fraction_theta_full 0.9524
_diffrn_measured_fraction_theta_max 0.9524
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.016
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            29861
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    1.173
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_correction_T_min  0.832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.77
_refine_diff_density_min         -0.51
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.205
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     883
_refine_ls_number_reflns         16182
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.0026
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00063|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0574
_reflns_number_gt                13326
_reflns_number_total             16610
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja0515902Bsi20050404_050907_2.cif
_cod_data_source_block           '_(PPh4)[(CO)2(CN)2Fe(pdt)Ni(S2CNC5H10)]'
_cod_original_cell_volume        3808.561(1653)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C74 H72 Fe2 N6 Ni2 O4 P2 S8 '
_cod_database_code               4111778