Synthesis and Characterization of Double- and Triple-Butterfly Fe/S Cluster Complexes Obtained from the Novel Butterfly Cluster Anions {(μ-RS)(μ-CO)[Fe2(CO)6]2(μ4-S)}-and (μ-RS)(μ-S-)[Fe2(CO)6]3(μ4-S)2. Crystal Structures of (μ-MeS)(μ-PhNHCS)[Fe2(CO)6]2(μ4-S), (μ-MeS)(μ-MeSCS)[Fe2(CO)6]2(μ4-S), and (μ-PhCH2S)2[Fe2(CO)6]3(μ4-S)2
Song, Li-Cheng; Hu, Qing-Mei; Fan, Hong-Tao; Sun, Bao-Wei; Tang, Ming-Yi; Chen, Yu; Sun, Yi; Sun, Cui-Xiang; Wu, Qiang-Jin; Organometallics 19 (2000) 3909–; doi:10.1021/om0002071

data_4077508
_publ_section_title
;
 Synthesis and Characterization of Double- and Triple-Butterfly Fe/S
 Cluster Complexes Obtained from the Novel Butterfly Cluster Anions
 {(\m-RS)(\m-CO)[Fe2(CO)6]2(\m4-S)}-and (\m-RS)(\m-S-)[Fe2(CO)6]3(\m4-S)2.
 Crystal Structures of (\m-MeS)(\m-PhNHCS)[Fe2(CO)6]2(\m4-S),
 (\m-MeS)(\m-MeSCS)[Fe2(CO)6]2(\m4-S), and (\m-PhCH2S)2[Fe2(CO)6]3(\m4-S)2
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              3909
_journal_paper_doi               10.1021/om0002071
_journal_volume                  19
_journal_year                    2000
_chemical_formula_sum            'C15 H6 Fe4 O12 S4'
_chemical_formula_weight         729.84
_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                75.976(2)
_cell_angle_beta                 80.678(2)
_cell_angle_gamma                71.735(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3683(9)
_cell_length_b                   9.5511(9)
_cell_length_c                   15.6898(15)
_cell_measurement_temperature    298(2)
_cell_volume                     1287.8(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(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       'phi 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  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5406
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    2.587
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.882
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4535
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0342
_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^)+(0.0471P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0858
_reflns_number_gt                3463
_reflns_number_total             4535
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0002071.cif
_cod_data_source_block           000328c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4077508