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_4111779
_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            'C94 H88 Fe2 K N4 O6 P3 S4'
_chemical_formula_weight         1741.71
_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                65.233(4)
_cell_angle_beta                 77.021(4)
_cell_angle_gamma                86.502(5)
_cell_formula_units_Z            2
_cell_length_a                   13.560(2)
_cell_length_b                   17.953(2)
_cell_length_c                   20.181(2)
_cell_measurement_reflns_used    11209
_cell_measurement_temperature    173.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     4344.0(9)
_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    SIR92
_diffrn_detector_area_resol_mean 14.71
_diffrn_measured_fraction_theta_full 0.9543
_diffrn_measured_fraction_theta_max 0.9543
_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  0.015
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            34450
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    0.589
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.93
_refine_diff_density_min         -0.64
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.464
_refine_ls_number_parameters     996
_refine_ls_number_reflns         18431
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.0073
_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         0.0652
_reflns_number_gt                15431
_reflns_number_total             18997
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja0515902Bsi20050404_050907_3.cif
_cod_data_source_block           lzlk999
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C94 H88 Fe2 K N4 O6 P3 S4 '
_cod_database_code               4111779