Reactivity of Diphenylbutadiyne with a Hexaruthenium Dihydride. Unusual 1,1- andtrans-1,2-Additions of Two Hydrogen Atoms to an Internal CC Triple Bond
Cabeza, Javier A.; del Río, Ignacio; Fernández-Colinas, José M.; García-Álvarez, Pablo; Miguel, Daniel; Organometallics 25 (2006) 1492–1499; doi:10.1021/om050941q

data_4074849
_publ_section_title
;
 Reactivity of Diphenylbutadiyne with a Hexaruthenium Dihydride. Unusual
 1,1- andtrans-1,2-Additions of Two Hydrogen Atoms to an Internal CC
 Triple Bond
;
_journal_coden_ASTM              ORGND7
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1492
_journal_page_last               1499
_journal_paper_doi               10.1021/om050941q
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C39 H26 N2 O10 Ru5'
_chemical_formula_weight         1187.97
_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                 111.098(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.978(6)
_cell_length_b                   15.679(7)
_cell_length_c                   18.975(8)
_cell_measurement_temperature    296(2)
_cell_volume                     3880(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16847
_diffrn_reflns_theta_full        23.27
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    1.962
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.779
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
 SADABS
;
_exptl_crystal_colour            BLACK
_exptl_crystal_density_diffrn    2.034
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             2296
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.702
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         5583
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.197
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0110P)^2^+21.6978P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0770
_reflns_number_gt                4862
_reflns_number_total             5583
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om050941qsi20051102_064754.cif
_cod_data_source_block           5_(pg117cgm)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4074849