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_7052764
_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         'C21 H28 Fe3 I N O9 S'
_chemical_formula_sum            'C21 H28 Fe3 I N O9 S'
_chemical_formula_weight         764.95
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.977(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9444(12)
_cell_length_b                   14.5380(16)
_cell_length_c                   18.351(2)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2908.8(6)
_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_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19812
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    2.654
_exptl_absorpt_correction_T_max  0.4091
_exptl_absorpt_correction_T_min  0.3082
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red-brown(dark)
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.41
_refine_diff_density_max         0.932
_refine_diff_density_min         -1.459
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         5033
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0360
_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^)+(0.0297P)^2^+6.7890P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0844
_reflns_number_gt                4285
_reflns_number_total             5033
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1nj20279k.txt
_cod_data_source_block           3
_cod_original_cell_volume        2908.9(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7052764