Base-Free, Acceptorless, and Chemoselective Alcohol Dehydrogenation Catalyzed by an Amide-DerivedNNN-Ruthenium(II) Hydride Complex
Tseng, Kuei-Nin T.; Kampf, Jeff W.; Szymczak, Nathaniel K.; Organometallics 32 (2013) 2046–; doi:10.1021/om4000677

data_4080534
_publ_section_title
;
 Base-Free, Acceptorless, and Chemoselective Alcohol Dehydrogenation
 Catalyzed by an Amide-DerivedNNN-Ruthenium(II) Hydride Complex
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              2046
_journal_paper_doi               10.1021/om4000677
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C39 H32 Cl N4 P Ru'
_chemical_formula_weight         724.18
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2275(4)
_cell_length_b                   15.8186(7)
_cell_length_c                   19.4086(14)
_cell_measurement_temperature    85(2)
_cell_volume                     3140.0(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      85(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0875
_diffrn_reflns_av_sigmaI/netI    0.0905
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21762
_diffrn_reflns_theta_full        68.23
_diffrn_reflns_theta_max         68.23
_diffrn_reflns_theta_min         3.60
_exptl_absorpt_coefficient_mu    5.585
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1480
_refine_diff_density_max         1.657
_refine_diff_density_min         -1.703
_refine_diff_density_rms         0.166
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.336
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5735
_refine_ls_number_restraints     153
_refine_ls_restrained_S_all      1.323
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0729
_refine_ls_shift/su_max          0.631
_refine_ls_shift/su_mean         0.019
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1942
_refine_ls_wR_factor_ref         0.2025
_reflns_number_gt                5111
_reflns_number_total             5735
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om4000677_si_006.cif
_cod_data_source_block           p212121
_cod_database_code               4080534