Electrocatalytic Alcohol Oxidation with Ruthenium Transfer Hydrogenation Catalysts.
Waldie, Kate M.; Flajslik, Kristen R.; McLoughlin, Elizabeth; Chidsey, Christopher E. D.; Waymouth, Robert M.; Journal of the American Chemical Society 139 (2017) 738–748; doi:10.1021/jacs.6b09705

data_4125758
_publ_section_title
;
 Electrocatalytic Alcohol Oxidation with Ruthenium Transfer Hydrogenation
 Catalysts.
;
_journal_issue                   2
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              738
_journal_page_last               748
_journal_paper_doi               10.1021/jacs.6b09705
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         'C47 H46 N2 O P2 Ru, 0.75 (C7 H8)'
_chemical_formula_sum            'C52.25 H52 N2 O P2 Ru'
_chemical_formula_weight         886.97
_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                 97.3110(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9808(6)
_cell_length_b                   14.8133(8)
_cell_length_c                   28.4694(15)
_cell_measurement_reflns_used    9954
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      24.93
_cell_measurement_theta_min      2.21
_cell_volume                     4593.2(4)
_computing_cell_refinement       'Bruker SAINT v7.68A'
_computing_data_collection       'Bruker APEX-II v2010-7'
_computing_data_reduction        'Bruker SAINT v7.68A'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Kappa X8-APEX-II'
_diffrn_measurement_method       'combination of \w and \f-scans '
_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  0.0628
_diffrn_reflns_av_sigmaI/netI    0.0479
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            58927
_diffrn_reflns_theta_full        26.44
_diffrn_reflns_theta_max         26.44
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    0.450
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9038
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS, Sheldrick, 2008'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1846
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.936
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         9420
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0779P)^2^+9.3626P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1380
_refine_ls_wR_factor_ref         0.1561
_reflns_number_gt                6903
_reflns_number_total             9420
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja6b09705_si_002.cif
_cod_data_source_block           su041
_cod_original_sg_symbol_Hall     '-P 2yc'
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4125758