Evidence for the Net Addition of Arene C-H Bonds across a Ru(II)-Hydroxide Bond
Yuee Feng; Marty Lail; Khaldoon A. Barakat; Thomas R. Cundari; T. Brent Gunnoe; Jeffrey L. Petersen; Journal of the American Chemical Society 127 (2005) 14174–14175; doi:10.1021/ja054101e

data_4112003
_publ_contact_author_address
;Department of Chemistry
North Carolina State University
Raleigh, NC 27695-8204
;
_publ_contact_author_email       brent_gunnoe@ncsu.edu
_publ_contact_author_fax         919-515-8909
_publ_contact_author_name        'Gunnoe, T. Brent'
_publ_contact_author_phone       919-513-3704
_publ_section_title
;
 Evidence for the Net Addition of Arene C-H Bonds across a
 Ru(II)-Hydroxide Bond
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14174
_journal_page_last               14175
_journal_paper_doi               10.1021/ja054101e
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C15 H29 B N6 O P2 Ru'
_chemical_formula_weight         483.26
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 99.3090(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   15.1322(9)
_cell_length_b                   19.2770(12)
_cell_length_c                   30.2180(18)
_cell_measurement_temperature    295(2)
_cell_volume                     8698.6(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0756
_diffrn_reflns_av_sigmaI/netI    0.0974
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            60570
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.884
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_F_000             3968
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     977
_refine_ls_number_reflns         19619
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          3.979
_refine_ls_shift/su_mean         0.023
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0366P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1181
_reflns_number_gt                12752
_reflns_number_total             19619
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja054101esi20050621_044706.cif
_cod_data_source_block           compound_1
_cod_database_code               4112003