Novel μ-CO-Containing Butterfly Fe/S Cluster Anions Generated from Tetrathiols, Fe3(CO)12, and Et3N: Their Reactions with Electrophiles To Give Neutral Butterfly Fe/S Cluster Complexes
Song, Li-Cheng; Fang, Xiao-Niu; Li, Chang-Gong; Yan, Jing; Bao, Hai-Lin; Hu, Qing-Mei; Organometallics 27 (2008) 3225–; doi:10.1021/om800225y

data_4071550
_publ_section_title
;
 Novel \m-CO-Containing Butterfly Fe/S Cluster Anions Generated from
 Tetrathiols, Fe3(CO)12, and Et3N: Their Reactions with Electrophiles To
 Give Neutral Butterfly Fe/S Cluster Complexes
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              3225
_journal_paper_doi               10.1021/om800225y
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         'C52 H30 Fe6 O18 P2 S4'
_chemical_formula_sum            'C52 H30 Fe6 O18 P2 S4'
_chemical_formula_weight         1468.04
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.4260(10)
_cell_angle_beta                 94.6870(10)
_cell_angle_gamma                108.1110(10)
_cell_formula_units_Z            2
_cell_length_a                   12.8760(10)
_cell_length_b                   14.8611(11)
_cell_length_c                   17.0223(13)
_cell_measurement_reflns_used    2788
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.94
_cell_measurement_theta_min      2.26
_cell_volume                     2969.2(4)
_computing_cell_refinement       'APEX2 software package'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'APEX2 software package'
_computing_molecular_graphics    'APEX2 software package'
_computing_publication_material
'APEX2 software package and publCIF (Westrip, 2006)'
_computing_structure_refinement  'APEX2 software package'
_computing_structure_solution    'APEX2 software package'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type  'Bruker APEX-II area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scan'
_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  0.0527
_diffrn_reflns_av_sigmaI/netI    0.1183
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17871
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.690
_exptl_absorpt_correction_T_max  0.9510
_exptl_absorpt_correction_T_min  0.6677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     691
_refine_ls_number_reflns         9664
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1268
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0160P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0786
_reflns_number_gt                4344
_reflns_number_total             9664
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om800225y-file003.cif
_cod_data_source_block           6a
_cod_database_code               4071550