Heterolytic H2 splitting across a Ru‒S bond leading to the replacement of S by O in the carborane-dithiolato ligand of a 15-electron Ru(III) complex
Jiang, Qibai; Wang, Zhaojin; Li, Yizhi; Yan, Hong; Chemical Communications (Cambridge, United Kingdom) 49 (2013) 5880–5882; doi:10.1039/c3cc42554a

data_7109401
_publ_section_title
;
 Heterolytic H2 splitting across a Ru--S bond leading to the replacement of
 S by O in the carborane-dithiolato ligand of a 15-electron Ru(III) complex
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   52
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              5880
_journal_page_last               5882
_journal_paper_doi               10.1039/c3cc42554a
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C160 H206 B80 O5 P8 Ru4 S8'
_chemical_formula_weight         3982.57
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 93.837(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   11.1116(11)
_cell_length_b                   21.748(2)
_cell_length_c                   20.813(2)
_cell_measurement_reflns_used    6781
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.09
_cell_measurement_theta_min      2.34
_cell_volume                     5018.3(8)
_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  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0914
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27054
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    0.493
_exptl_absorpt_correction_T_max  0.8992
_exptl_absorpt_correction_T_min  0.8742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs;bruker,2000
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2030
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.079
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         9844
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1242
_refine_ls_R_factor_gt           0.0495
_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^)+(0.0700P)^2^+1.9900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1271
_refine_ls_wR_factor_ref         0.1629
_reflns_number_gt                5046
_reflns_number_total             9844
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc42554a_1.cif
_cod_data_source_block           2100107a_0m
_cod_original_cell_volume        5018.2(9)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7109401