Reactivity of the Ruthenium Hydride Complex [Ru{κ3-H,S,S-HB(mt)3}H(PPh3)2] (HB(mt)3= hydrotris(methimazolyl)borate): Catalytic Dimerization of 1-Alkynes and Proton Transfer Reactions
Jiménez-Tenorio, Manuel; Puerta, M. Carmen; Valerga, Pedro; Organometallics 28 (2009) 2787–; doi:10.1021/om900157b

data_4069352
_publ_section_title
;
 Reactivity of the Ruthenium Hydride Complex
 [Ru{\k3-H,S,S-HB(mt)3}H(PPh3)2] (HB(mt)3= hydrotris(methimazolyl)borate):
 Catalytic Dimerization of 1-Alkynes and Proton Transfer Reactions
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2787
_journal_paper_doi               10.1021/om900157b
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C58 H51 N2 P3 Ru S'
_chemical_formula_sum            'C58 H51 N2 P3 Ru S'
_chemical_formula_weight         1002.05
_chemical_name_common            '[Ru(H)(\k^3^-SC~4~H~5~N~2~)(PPh~3~)~3~]'
_chemical_name_systematic
;
(1,3-dihydro-1-methyl-2-thio-imidazole-3-ide)-hydride- 
tris(triphenylphosphine)-ruthenium (II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 92.019(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.8849(8)
_cell_length_b                   33.952(2)
_cell_length_c                   12.1312(9)
_cell_measurement_reflns_used    8715
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.973
_cell_measurement_theta_min      2.358
_cell_volume                     4892.1(6)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'ORTEP-3 vers. 1.08 (Faruggia, 2005)'
_computing_publication_material  'SHELXTL (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2001)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       '1700 omega scan frames, 0.3 deg, 10 sec'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0986
_diffrn_reflns_av_sigmaI/netI    0.0826
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            33651
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.20
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker SMART APEX'
_diffrn_standards_decay_%        -0.0052
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.502
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2072
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.257
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         8597
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0463P)^2^+0.4028P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1188
_reflns_number_gt                6734
_reflns_number_total             8597
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900157b_si_001.cif
_cod_data_source_block           pv0802b
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4069352