Mechanistic Insights into Ruthenium-Pincer-Catalyzed Amine-Assisted Homogeneous Hydrogenation of CO<sub>2</sub> to Methanol.
Kar, Sayan; Sen, Raktim; Kothandaraman, Jotheeswari; Goeppert, Alain; Chowdhury, Ryan; Munoz, Socrates B.; Haiges, Ralf; Prakash, G. K. Surya; Journal of the American Chemical Society 141 (2019) 3160–3170; doi:10.1021/jacs.8b12763

data_4128497
_publ_section_title
;
 Mechanistic Insights into Ruthenium-Pincer-Catalyzed Amine-Assisted
 Homogeneous Hydrogenation of CO<sub>2</sub> to Methanol.
;
_journal_issue                   7
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3160
_journal_page_last               3170
_journal_paper_doi               10.1021/jacs.8b12763
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C30 H30 N O2 P2 Ru, C H O3'
_chemical_formula_sum            'C31 H31 N O5 P2 Ru'
_chemical_formula_weight         660.58
_chemical_name_common            Sayan052518
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                76.100(3)
_cell_angle_beta                 83.249(3)
_cell_angle_gamma                79.846(3)
_cell_formula_units_Z            2
_cell_length_a                   8.6522(17)
_cell_length_b                   12.368(2)
_cell_length_c                   16.043(3)
_cell_measurement_reflns_used    245
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      55.05
_cell_measurement_theta_min      5.61
_cell_volume                     1635.3(5)
_computing_cell_refinement       'APEX3 v2018.1-0 (Bruker AXS, 2018)'
_computing_data_collection
'Bruker Instrument Service v2012.12.0.3 (Bruker AXS, 2012)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS, 2013)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_publication_material  'SHELXTL XL 2017/1 (Bruker AXS, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega- and phi-scans'
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'
_diffrn_radiation_type           'MoK\a '
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34308
_diffrn_reflns_theta_full        30.56
_diffrn_reflns_theta_max         30.56
_diffrn_reflns_theta_min         1.72
_diffrn_source                   'fine-focus tube'
_exptl_absorpt_coefficient_mu    0.614
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2 (Bruker AXS, 2016)'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.377
_exptl_crystal_size_mid          0.177
_exptl_crystal_size_min          0.116
_refine_diff_density_max         3.160
_refine_diff_density_min         -0.543
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         9801
_refine_ls_number_restraints     468
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0878P)^2^+3.2314P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1483
_refine_ls_wR_factor_ref         0.1542
_reflns_number_gt                8746
_reflns_number_total             9801
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b12763_si_002.cif
_cod_data_source_block           Sayan052518
_cod_original_cell_volume        1635.3(6)
_cod_database_code               4128497
_shelx_res_checksum              8770
_shelx_hkl_checksum              10846