Reactivity of [Ru2(μ-η1:η1-NCPh2)(μ-η1:η2-PhCCHPh)(CO)6] with Alkynes. Insertion Reactions of Nonactivated Alkynes into Ru−C and Ru−N Bonds
Cabeza, Javier A.; del Río, Ignacio; Grepioni, Fabrizia; Moreno, Marta; Riera, Víctor; Suárez, Marta; Organometallics 20 (2001) 4190–; doi:10.1021/om0102854

data_4077345
_publ_section_title
;
 Reactivity of [Ru2(\m-\h1:\h1-NCPh2)(\m-\h1:\h2-PhCCHPh)(CO)6] with
 Alkynes. Insertion Reactions of Nonactivated Alkynes into Ru&#x2212;C and
 Ru&#x2212;N Bonds
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              4190
_journal_paper_doi               10.1021/om0102854
_journal_volume                  20
_journal_year                    2001
_chemical_formula_sum            'C46.5 H34 N O4.5 Ru2'
_chemical_formula_weight         880.89
_chemical_name_systematic
;
  ?
;
_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                 90.750(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.2780(10)
_cell_length_b                   12.3150(10)
_cell_length_c                   21.9530(10)
_cell_measurement_temperature    293(2)
_cell_volume                     4130.1(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.904
_diffrn_measured_fraction_theta_max 0.904
_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  0.1216
_diffrn_reflns_av_sigmaI/netI    0.2545
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            58660
_diffrn_reflns_theta_full        34.41
_diffrn_reflns_theta_max         34.41
_diffrn_reflns_theta_min         2.0
_exptl_absorpt_coefficient_mu    0.775
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   Bruker-SMART
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.895
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.00019(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         15738
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.916
_refine_ls_R_factor_all          0.2040
_refine_ls_R_factor_gt           0.0440
_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^)+(0.0453P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.1104
_reflns_number_gt                5063
_reflns_number_total             15738
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0102854.cif
_cod_data_source_block           compound7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C46.50 H34 N O4.50 Ru2'
_cod_database_code               4077345