Dinuclear Iron(II)-Cyanocarbonyl Complexes Linked by Two/Three Bridging Ethylthiolates: Relevance to the Active Site of [Fe] Hydrogenases
Wen-Feng Liaw; Wen-Ting Tsai; Hung-Bin Gau; Chien-Ming Lee; Shin-Yuan Chou; Wen-Yuan Chen; Gene-Hsiang Lee; Inorganic Chemistry 42 (2003) 2783–2788; doi:10.1021/ic0261225

data_4313485
_publ_section_title
;
 Dinuclear Iron(II)-Cyanocarbonyl Complexes Linked by Two/Three Bridging
 Ethylthiolates: Relevance to the Active Site of [Fe] Hydrogenases
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2783
_journal_page_last               2788
_journal_paper_doi               10.1021/ic0261225
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C48 H45 Fe2 N3 O4 P2 S3'
_chemical_formula_weight         997.69
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.193(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9062(12)
_cell_length_b                   13.1631(14)
_cell_length_c                   34.002(4)
_cell_measurement_temperature    293(2)
_cell_volume                     4842.9(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0692
_diffrn_reflns_av_sigmaI/netI    0.1782
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            21618
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    0.840
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2064
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.843
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         6948
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.843
_refine_ls_R_factor_all          0.1263
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0350P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.1215
_reflns_number_gt                2615
_reflns_number_total             6948
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0261225si20030213_075732_1.cif
_cod_data_source_block           liaw117n
_cod_original_cell_volume        4842.8(9)
_cod_database_code               4313485