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_4111777
_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            'C36 H36 Fe N3 Ni O2 P S4'
_chemical_formula_weight         816.46
_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                95.573(3)
_cell_angle_beta                 103.307(1)
_cell_angle_gamma                112.526(4)
_cell_formula_units_Z            2
_cell_length_a                   10.4196(32)
_cell_length_b                   13.1815(40)
_cell_length_c                   15.9818(45)
_cell_measurement_reflns_used    5405
_cell_measurement_temperature    173.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     1930.8(10)
_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 28.57
_diffrn_measured_fraction_theta_full 0.9589
_diffrn_measured_fraction_theta_max 0.9589
_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  0.024
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15709
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.156
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_description       platelet
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.20
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.790
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     433
_refine_ls_number_reflns         8405
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.0007
_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         0.0777
_reflns_number_gt                7016
_reflns_number_total             8480
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja0515902Bsi20050404_050907_1.cif
_cod_data_source_block           (PPh4)[(CO)2(CN)2Fe(pdt)Ni(S2CNEt2)]
_cod_original_cell_volume        1930.756(998)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C36 H36 Fe N3 Ni O2 P S4 '
_cod_database_code               4111777