Synthesis, structural characterization and conversion of dinuclear iron-sulfur clusters containing the disulfide ligand: [Cp*Fe(μ-η(2):η(2)-bdt)(cis-μ-η(1):η(1)-S2)FeCp*], [Cp*Fe(μ-S(C6H4S2))(cis-μ-η(1):η(1)-S2)FeCp*], and [{Cp*Fe(bdt)}2(trans-μ-η(1):η(1)-S2)].
Ji, Xiaoxiao; Tong, Peng; Yang, Dawei; Wang, Baomin; Zhao, Jinfeng; Li, Yang; Qu, Jingping; Dalton transactions (Cambridge, England : 2003) 46 (2017) 3820–3824; doi:10.1039/c7dt00450h

data_7042230
_publ_section_title
;
 Synthesis, structural characterization and conversion of dinuclear
 iron-sulfur clusters containing the disulfide ligand:
 [Cp*Fe(\m-\h(2):\h(2)-bdt)(cis-\m-\h(1):\h(1)-S2)FeCp*],
 [Cp*Fe(\m-S(C6H4S2))(cis-\m-\h(1):\h(1)-S2)FeCp*], and
 [{Cp*Fe(bdt)}2(trans-\m-\h(1):\h(1)-S2)].
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3820
_journal_page_last               3824
_journal_paper_doi               10.1039/c7dt00450h
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'C26 H34 Fe2 S5'
_chemical_formula_weight         618.53
_chemical_name_common            3
_chemical_name_systematic        '[Cp*Fe(?-S(C6H4S2)(?-S2)FeCp*]'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-10-16 deposited with the CCDC.
2017-02-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.281(5)
_cell_length_b                   21.433(7)
_cell_length_c                   8.290(3)
_cell_measurement_temperature    296(2)
_cell_volume                     2715.1(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'pi 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  0.0923
_diffrn_reflns_av_sigmaI/netI    0.0693
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            17040
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    1.467
_exptl_absorpt_correction_T_max  0.6756
_exptl_absorpt_correction_T_min  0.6431
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.225
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         3184
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.225
_refine_ls_R_factor_all          0.1138
_refine_ls_R_factor_gt           0.0617
_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^)+(0.0200P)^2^+2.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1280
_reflns_number_gt                1886
_reflns_number_total             3184
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt00450h2.cif
_cod_data_source_block           x
_cod_depositor_comments
'Adding full bibliography for 7042228--7042230.cif.'
_cod_original_sg_symbol_H-M      pnma
_cod_database_code               7042230