Disulfuration and hydrosulfuration of an alkyne at a 1,2-dicarba-closo-dodecaborane-thiolate ligand.
Ye, Hongde; Xu, Baohua; Xie, Mingshi; Li, Yizhi; Yan, Hong; Dalton transactions (Cambridge, England : 2003) 40 (2011) 6541–6546; doi:10.1039/c1dt10315f

data_7015927
_publ_section_title
;
 Disulfuration and hydrosulfuration of an alkyne at a
 1,2-dicarba-closo-dodecaborane-thiolate ligand.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6541
_journal_page_last               6546
_journal_paper_doi               10.1039/c1dt10315f
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C15 H22 B10 Fe O S'
_chemical_formula_weight         414.34
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 131.239(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   30.811(2)
_cell_length_b                   15.3195(15)
_cell_length_c                   23.370(2)
_cell_measurement_reflns_used    7140
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.79
_cell_measurement_theta_min      2.29
_cell_volume                     8294.8(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0606
_diffrn_reflns_av_sigmaI/netI    0.0688
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            22153
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    0.831
_exptl_absorpt_correction_T_max  0.8515
_exptl_absorpt_correction_T_min  0.8007
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3392
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.636
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         8155
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0554
_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^)+(0.0500P)^2^+1.9900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1248
_reflns_number_gt                5427
_reflns_number_total             8155
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10315f.txt
_cod_data_source_block           8
_cod_original_cell_volume        8294.7(13)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7015927