Role of Ligand-Bound CO2 in the Hydrogenation of CO2 to Formate with a (PNP)Mn Catalyst
Schlenker, Kevin; Christensen, Elizabeth G.; Zhanserkeev, Asylbek A.; McDonald, Gabriel R.; Yang, Emily L.; Lutz, Kevin T.; Steele, Ryan P.; VanderLinden, Ryan T.; Saouma, Caroline T.; ACS Catalysis 11 (2021) 8358–8369; doi:10.1021/acscatal.1c01709

data_4518861
_publ_section_title
;
 Role of Ligand-Bound CO2 in the Hydrogenation of CO2 to Formate with a
 (PNP)Mn Catalyst
;
_journal_issue                   13
_journal_name_full               'ACS Catalysis'
_journal_page_first              8358
_journal_page_last               8369
_journal_paper_doi               10.1021/acscatal.1c01709
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C26 H42 K Mn N O4 P2, 1.5(C4 H8 O)'
_chemical_formula_sum            'C32 H54 K Mn N O5.5 P2'
_chemical_formula_weight         696.74
_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   geom
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                104.574(19)
_cell_angle_beta                 100.59(2)
_cell_angle_gamma                113.484(16)
_cell_formula_units_Z            4
_cell_length_a                   14.762(8)
_cell_length_b                   15.414(8)
_cell_length_c                   19.157(10)
_cell_measurement_reflns_used    7960
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      25.83
_cell_measurement_theta_min      2.35
_cell_volume                     3666(3)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'BRUKER APEX II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.1488
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13087
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.355
_diffrn_reflns_theta_min         1.616
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.599
_exptl_absorpt_correction_T_max  0.745158
_exptl_absorpt_correction_T_min  0.467042
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Twinabs-2012/1
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_description       'rhombohedral prism'
_exptl_crystal_F_000             1484
_refine_diff_density_max         0.893
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     880
_refine_ls_number_reflns         13087
_refine_ls_number_restraints     1663
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1445
_refine_ls_R_factor_gt           0.0838
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0831P)^2^+10.5710P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1926
_refine_ls_wR_factor_ref         0.2324
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8441
_reflns_number_total             13087
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs1c01709_si_002.cif
_cod_data_source_block           20190716cs_0m_5_sq
_cod_original_formula_sum        'C32 H54 K Mn N O5.50 P2'
_cod_database_code               4518861
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              66757
_shelx_hkl_checksum              74944
_shelx_fab_checksum              21147