Mixed-Valent Diruthenium Half-Sandwich Complexes Containing Two Chelating 1,2-Dicarba-closo-dodecaborane-1,2-dithiolate Ligands: Reactivity towards Phenylacetylene, 1,4-Diethynylbenzene, and Ethynylferrocene
Dehong Wu; Yuguang Li; Lei Han; Yizhi Li; Hong Yan; Inorganic Chemistry 47 (2008) 6524–6531; doi:10.1021/ic800619z

data_4305640
_publ_contact_author_address
;
    State Key Laboratory of Coordination Chemistry, 
    Nanjing University, 
    Nanjing 210093, 
    P. R. China
;
_publ_contact_author_email       hyan1965@nju.edu.cn
_publ_contact_author_fax         '(+86)-25- 83314502'
_publ_contact_author_name        'Hong Yan'
_publ_contact_author_phone       '(+86)-25- 83314502'
_publ_section_title
;
Mixed-Valent Diruthenium Half-Sandwich Complexes Containing Two Chelating
1,2-Dicarba-closo-dodecaborane-1,2-dithiolate Ligands: Reactivity towards
Phenylacetylene, 1,4-Diethynylbenzene, and Ethynylferrocene
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6524
_journal_page_last               6531
_journal_paper_doi               10.1021/ic800619z
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C40 H78 B40 Fe Ru4 S12  3(H2O)'
_chemical_formula_sum            'C40 H84 B40 Fe O3 Ru4 S12'
_chemical_formula_weight         1890.45
_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                96.638(3)
_cell_angle_beta                 117.232(2)
_cell_angle_gamma                91.548(3)
_cell_formula_units_Z            2
_cell_length_a                   16.6027(11)
_cell_length_b                   16.9671(16)
_cell_length_c                   17.283(2)
_cell_measurement_reflns_used    8165
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.97
_cell_measurement_theta_min      2.38
_cell_volume                     4282.3(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0772
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23416
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    1.182
_exptl_absorpt_correction_T_max  0.72
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            grey-purple
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1884
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.574
_refine_diff_density_min         -2.631
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     956
_refine_ls_number_reflns         16471
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0691
_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^)+(0.11P)^2^+1.99P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1793
_refine_ls_wR_factor_ref         0.1869
_reflns_number_gt                11252
_reflns_number_total             16471
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800619z-file001_1.cif
_cod_data_source_block           8a
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     '-P 1  '
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4305640