Reactions of a Ru(II) Phenyl Complex with Substrates that Possess C‒N or C‒O Multiple Bonds: C‒C Bond Formation, N‒H Bond Cleavage, and Decarbonylation Reactions
Lee, John P.; Pittard, Karl A.; DeYonker, Nathan J.; Cundari, Thomas R.; Gunnoe, T. Brent; Petersen, Jeffrey L.; Organometallics 25 (2006) 1500–1510; doi:10.1021/om050967h

data_4074877
_publ_section_title
;
 Reactions of a Ru(II) Phenyl Complex with Substrates that Possess
 C--N or C--O Multiple Bonds: C--C Bond Formation, N--H Bond Cleavage,
 and Decarbonylation Reactions
;
_journal_coden_ASTM              ORGND7
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1500
_journal_page_last               1510
_journal_paper_doi               10.1021/om050967h
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C26.5 H33 B N6 O2 Ru'
_chemical_formula_weight         579.47
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.2150(10)
_cell_angle_beta                 78.1050(10)
_cell_angle_gamma                83.3230(10)
_cell_formula_units_Z            2
_cell_length_a                   7.5379(4)
_cell_length_b                   11.8576(6)
_cell_length_c                   15.3064(7)
_cell_measurement_temperature    295(2)
_cell_volume                     1310.78(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_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  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0571
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9139
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             598
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         5741
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          3.447
_refine_ls_shift/su_mean         0.027
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0508P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.0968
_reflns_number_gt                5019
_reflns_number_total             5741
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om050967hsi20051110_040927.cif
_cod_data_source_block           bg493plt
_cod_original_sg_symbol_H-M      P(-1)
_cod_original_formula_sum        'C26.50 H33 B N6 O2 Ru'
_cod_database_code               4074877