Carbon Dioxide Reduction to Methanol Catalyzed by Mn(I) PNP Pincer Complexes under Mild Reaction Conditions
Bertini, Federica; Glatz, Mathias; Stöger, Berthold; Peruzzini, Maurizio; Veiros, Luis F.; Kirchner, Karl; Gonsalvi, Luca; ACS Catalysis 9 (2018) 632–; doi:10.1021/acscatal.8b04106

data_4515475
_publ_section_title
;
 Carbon Dioxide Reduction to Methanol Catalyzed by Mn(I) PNP Pincer
 Complexes under Mild Reaction Conditions
;
_journal_issue                   1
_journal_name_full               'ACS Catalysis'
_journal_page_first              632
_journal_paper_doi               10.1021/acscatal.8b04106
_journal_volume                  9
_journal_year                    2018
_chemical_formula_sum            'C22 H40 Mn N3 O5 P2 S'
_chemical_formula_weight         575.51
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.500(7)
_cell_length_b                   14.765(9)
_cell_length_c                   34.41(2)
_cell_measurement_reflns_used    5619
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      2.32
_cell_volume                     5843(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_measurement_method       '\w- and \f-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1274
_diffrn_reflns_av_unetI/netI     0.0621
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            60263
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.130
_exptl_absorpt_coefficient_mu    0.667
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_description       plate
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5149
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0461
_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^)+(0.0191P)^2^+9.0900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.1029
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3870
_reflns_number_total             5149
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs8b04106_si_003.cif
_cod_data_source_block           MNPrCOO
_cod_database_code               4515475
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.825
_shelx_estimated_absorpt_t_max   0.987
_shelx_res_checksum              98032
_shelx_hkl_checksum              25838