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_7109400
_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            'C96 H194 B120 O3 P4 Ru4 S16'
_chemical_formula_weight         3734.83
_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                 115.42(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   12.272(8)
_cell_length_b                   20.260(13)
_cell_length_c                   21.918(12)
_cell_measurement_reflns_used    1786
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      19.13
_cell_measurement_theta_min      2.26
_cell_volume                     4922(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0646
_diffrn_reflns_av_sigmaI/netI    0.0707
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            33653
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_T_max  0.8895
_exptl_absorpt_correction_T_min  0.8623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs;bruker,2000
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1886
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         9671
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0566
_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^)+(0.0282P)^2^+2.5355P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0913
_reflns_number_gt                6565
_reflns_number_total             9671
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc42554a_1.cif
_cod_data_source_block           2100615a_0m
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7109400