Selective Catalytic Hydrogenation of Arenols by a Well-Defined Complex of Ruthenium and Phosphorus‒Nitrogen PN3‒Pincer Ligand Containing a Phenanthroline Backbone
Li, Huaifeng; Wang, Yuan; Lai, Zhiping; Huang, Kuo-Wei; ACS Catalysis 7 (2017) 4446–; doi:10.1021/acscatal.7b01316

data_4514136
_publ_section_title
;
 Selective Catalytic Hydrogenation of Arenols by a Well-Defined Complex of
 Ruthenium and Phosphorus--Nitrogen PN3--Pincer Ligand Containing a
 Phenanthroline Backbone
;
_journal_issue                   7
_journal_name_full               'ACS Catalysis'
_journal_page_first              4446
_journal_paper_doi               10.1021/acscatal.7b01316
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C19 H27 Cl N3 O P Ru'
_chemical_formula_weight         480.93
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           Orthorhombic'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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            8
_cell_length_a                   8.5390(2)
_cell_length_b                   15.0653(4)
_cell_length_c                   32.9272(9)
_cell_measurement_temperature    270(2)
_cell_volume                     4235.84(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      270(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0208
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            11038
_diffrn_reflns_theta_full        64.99
_diffrn_reflns_theta_max         64.99
_diffrn_reflns_theta_min         12.66
_exptl_absorpt_coefficient_mu    7.964
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1968
_refine_diff_density_max         1.336
_refine_diff_density_min         -0.833
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         3431
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0520
_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^)+(0.0333P)^2^+52.6197P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1367
_refine_ls_wR_factor_ref         0.1373
_reflns_number_gt                3297
_reflns_number_total             3431
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cs7b01316_si_002.cif
_cod_data_source_block           abcdeg3
_cod_depositor_comments
'Adding full bibliography for 4514136--4514137.cif.'
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               4514136