Acid-assisted hydrogenation of CO<sub>2</sub> to methanol using Ru(II) and Rh(III) RAPTA-type catalysts under mild conditions.
Trivedi, Manoj; Sharma, Pooja; Pandey, Indresh Kumar; Kumar, Abhinav; Kumar, Sanjay; Rath, Nigam P.; Chemical communications (Cambridge, England) 57 (2021) 8941–8944; doi:10.1039/d1cc03049c

data_7128827
_publ_section_title
;
 Acid-assisted hydrogenation of CO<sub>2</sub> to methanol using Ru(II)
 and Rh(III) RAPTA-type catalysts under mild conditions.
;
_journal_issue                   71
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8941
_journal_page_last               8944
_journal_paper_doi               10.1039/d1cc03049c
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C16 H26 I2 N3 P Ru, H2 O'
_chemical_formula_sum            'C16 H28 I2 N3 O P Ru'
_chemical_formula_weight         664.25
_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
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-05-06 deposited with the CCDC.	2021-08-06 downloaded from the CCDC.
;
_cell_angle_alpha                79.132(6)
_cell_angle_beta                 84.396(5)
_cell_angle_gamma                86.572(5)
_cell_formula_units_Z            4
_cell_length_a                   7.2166(6)
_cell_length_b                   13.8579(14)
_cell_length_c                   21.181(2)
_cell_measurement_reflns_used    6686
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      2.24
_cell_volume                     2068.5(3)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22382
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.614
_diffrn_reflns_theta_min         1.498
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    3.829
_exptl_absorpt_correction_T_max  0.3782
_exptl_absorpt_correction_T_min  0.3254
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2016/2 (Bruker AXS Inc.)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.133
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.355
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.042
_refine_diff_density_max         1.025
_refine_diff_density_min         -0.902
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         9536
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0311
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0220P)^2^+0.2242P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0578
_refine_ls_wR_factor_ref         0.0631
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7561
_reflns_number_total             9536
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc03049c2.cif
_cod_data_source_block           r6118
_cod_depositor_comments          'Adding full bibliography for 7128827.cif.'
_cod_database_code               7128827
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.343
_shelx_estimated_absorpt_t_max   0.856
_shelx_res_checksum              12538