Ruthenium complexes of tetradentate bipyridine ligands: highly efficient catalysts for the hydrogenation of carboxylic esters and lactones
Li, Wei; Xie, Jian-Hua; Yuan, Ming-Lei; Zhou, Qi-Lin; Green Chemistry 16 (2014) 4081–; doi:10.1039/C4GC00835A

data_7218035
_publ_section_title
;
 Ruthenium complexes of tetradentate bipyridine ligands: highly efficient
 catalysts for the hydrogenation of carboxylic esters and lactones
;
_journal_issue                   9
_journal_name_full               'Green Chemistry'
_journal_page_first              4081
_journal_paper_doi               10.1039/C4GC00835A
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C28 H30 Cl2 N3 P Ru'
_chemical_formula_sum            'C28 H30 Cl2 N3 P Ru'
_chemical_formula_weight         611.49
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_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-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.8935(5)
_cell_length_b                   13.1976(6)
_cell_length_c                   33.9681(16)
_cell_measurement_reflns_used    11516
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      1.70
_cell_volume                     5331.8(4)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r15'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r15'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2009)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku Saturn70 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            42309
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.499
_diffrn_reflns_theta_min         2.090
_exptl_absorpt_coefficient_mu    0.871
_exptl_absorpt_correction_T_max  0.840
_exptl_absorpt_correction_T_min  0.691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.954
_refine_diff_density_min         -1.009
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       0.0042(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   1.293
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         7351
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.308
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0659
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0181P)^2^+17.7928P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1255
_refine_ls_wR_factor_ref         0.1273
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6943
_reflns_number_total             7351
_reflns_threshold_expression     'I > 2\s(I)'
_cod_duplicate_entry             7216644
_cod_data_source_file            c4gc00835a2.cif
_cod_data_source_block           shelxl
_cod_database_code               7218035
_shelx_estimated_absorpt_t_min   0.711
_shelx_estimated_absorpt_t_max   0.903
_shelxl_version_number           2013-3
_shelx_res_checksum              72309
_shelx_hkl_checksum              25879