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_4518862
_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         'C24 H41 Mn N O4, C12 H24 O6 K, 5(C4 H8 O)'
_chemical_formula_sum            'C58 H105 K Mn N O15 P2'
_chemical_formula_weight         1212.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
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_cell_angle_alpha                90
_cell_angle_beta                 99.137(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   40.520(5)
_cell_length_b                   11.0361(12)
_cell_length_c                   29.824(3)
_cell_measurement_reflns_used    9816
_cell_measurement_temperature    165(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.31
_cell_volume                     13168(3)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      165(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'BRUKER APEX II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       54
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_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            142890
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.776
_diffrn_reflns_theta_min         2.314
_diffrn_source                   'Fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.372
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.7011
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_description       irregular
_exptl_crystal_F_000             5232
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.225
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_parameters     1028
_refine_ls_number_reflns         17097
_refine_ls_number_restraints     1539
_refine_ls_restrained_S_all      1.203
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0443
_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^)+(0.0720P)^2^+8.6812P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1332
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13541
_reflns_number_total             17097
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs1c01709_si_002.cif
_cod_data_source_block           20190905CS_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4518862
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.830
_shelx_estimated_absorpt_t_max   0.921
_shelx_res_checksum              44292
_shelx_hkl_checksum              94070