Simple Ligand Modifications with Pendent OH Groups Dramatically Impact the Activity and Selectivity of Ruthenium Catalysts for Transfer Hydrogenation: The Importance of Alkali Metals
Moore, Cameron M.; Bark, Byongjoo; Szymczak, Nathaniel K.; ACS Catalysis 6 (2016) 1981–; doi:10.1021/acscatal.6b00229

data_4513818
_publ_section_title
;
 Simple Ligand Modifications with Pendent OH Groups Dramatically Impact
 the Activity and Selectivity of Ruthenium Catalysts for Transfer
 Hydrogenation: The Importance of Alkali Metals
;
_journal_issue                   3
_journal_name_full               'ACS Catalysis'
_journal_page_first              1981
_journal_paper_doi               10.1021/acscatal.6b00229
_journal_volume                  6
_journal_year                    2016
_chemical_formula_moiety         'C34 H26 Cl N3 O3 P Ru, F6 P, C4 H10 O'
_chemical_formula_sum            'C38 H36 Cl F6 N3 O4 P2 Ru'
_chemical_formula_weight         911.16
_chemical_name_systematic
; 
 ? 
;
_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                 94.215(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.0112(3)
_cell_length_b                   9.7442(2)
_cell_length_c                   27.2179(19)
_cell_measurement_reflns_used    68910
_cell_measurement_temperature    85
_cell_measurement_theta_max      68.30
_cell_measurement_theta_min      3.30
_cell_volume                     3706.0(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      85
_diffrn_detector_area_resol_mean 29.257
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku Saturn70 CCD'
_diffrn_measurement_method       \w
_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  0.0486
_diffrn_reflns_av_sigmaI/netI    0.0193
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            100508
_diffrn_reflns_theta_full        68.23
_diffrn_reflns_theta_max         68.23
_diffrn_reflns_theta_min         3.26
_exptl_absorpt_coefficient_mu    5.576
_exptl_absorpt_correction_T_max  0.8966
_exptl_absorpt_correction_T_min  0.7308
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ' Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.682
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       0.00017(2)
_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   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         6786
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0250
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0248P)^2^+4.9817P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0608
_refine_ls_wR_factor_ref         0.0611
_reflns_number_gt                6639
_reflns_number_total             6786
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cs6b00229_si_006.cif
_cod_data_source_block           p21n
_cod_depositor_comments
'Adding full bibliography for 4513817--4513821.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4513818