Reactions of the μ3-sulfido triiron cluster [SFe3(CO)9]2− with functionalized organic halides and mercury salts: selective reactivity, electrochemistry, and theoretical calculations
Miu, Chia-Yeh; Chi, Hsin-Hung; Chen, Szu-Wei; Cherng, Jiann-Jang; Hsu, Miao-Hsing; Huang, Yu-Xin; Shieh, Minghuey; New Journal of Chemistry 35 (2011) 2442–; doi:10.1039/c1nj20279k

data_7052766
_publ_section_title
;
 Reactions of the \m3-sulfido triiron cluster [SFe3(CO)9]2&#x2212; with
 functionalized organic halides and mercury salts: selective reactivity,
 electrochemistry, and theoretical calculations
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2442
_journal_paper_doi               10.1039/c1nj20279k
_journal_volume                  35
_journal_year                    2011
_chemical_formula_moiety         'C34 H40 Fe6 Hg2 I2 N2 O18 S2'
_chemical_formula_sum            'C34 H40 Fe6 Hg2 I2 N2 O18 S2'
_chemical_formula_weight         1818.88
_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                91.0870(10)
_cell_angle_beta                 94.6200(10)
_cell_angle_gamma                103.5120(10)
_cell_formula_units_Z            1
_cell_length_a                   9.3653(2)
_cell_length_b                   11.1757(2)
_cell_length_c                   13.0749(2)
_cell_measurement_reflns_used    13991
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.037
_cell_volume                     1325.26(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'HKL Denzo and Scalepack'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_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  0.0561
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18053
_diffrn_reflns_theta_full        25.33
_diffrn_reflns_theta_max         25.33
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    8.670
_exptl_absorpt_correction_T_max  0.0712
_exptl_absorpt_correction_T_min  0.0293
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
?
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.33
_refine_diff_density_max         1.656
_refine_diff_density_min         -1.798
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4827
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0331
_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^)+(0.0475P)^2^+1.4522P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0867
_reflns_number_gt                4414
_reflns_number_total             4827
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1nj20279k.txt
_cod_data_source_block           5
_cod_database_code               7052766