Mechanistic insights into CO<sub>2</sub> conversion to CO using cyano manganese complexes.
Cohen, Kailyn Y.; Nedd, Delaan G.; Evans, Rebecca; Bocarsly, Andrew B.; Dalton transactions (Cambridge, England : 2003)  (2023) –; doi:10.1039/d3dt00891f

data_7713023
_publ_section_title
;
 Mechanistic insights into CO<sub>2</sub> conversion to CO using cyano
 manganese complexes.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt00891f
_journal_year                    2023
_chemical_formula_moiety         'C32 H28 Mn N3 O3,(C H2 Cl2)'
_chemical_formula_sum            'C33 H30 Cl2 Mn N3 O3'
_chemical_formula_weight         642.46
_chemical_name_common            KC4
_chemical_properties_physical    Light-sensitive
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc2f8pfv
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-04-25 deposited with the CCDC.	2023-05-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.810(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   35.058(4)
_cell_length_b                   8.1500(9)
_cell_length_c                   23.637(3)
_cell_measurement_reflns_used    9937
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.0204
_cell_measurement_theta_min      2.4545
_cell_volume                     6079.9(13)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker Instrument Service v2014.11.0.1'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Apex Duo CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            71338
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.566
_diffrn_reflns_theta_min         1.290
_diffrn_source                   'fine focus tube'
_exptl_absorpt_coefficient_mu    0.649
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.6798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_crystal_colour            'translucent pale orange'
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       shard
_exptl_crystal_F_000             2610
_exptl_crystal_size_max          0.361
_exptl_crystal_size_mid          0.267
_exptl_crystal_size_min          0.122
_refine_diff_density_max         0.943
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         8538
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0535
_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^)+(0.0468P)^2^+18.8405P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1299
_refine_ls_wR_factor_ref         0.1404
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6647
_reflns_number_total             8538
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt00891f2.cif
_cod_data_source_block           mo_PDJKC4c_0m
_cod_original_cell_volume        6080.0(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C33 H30 Mn Cl2 N3 O3'
_cod_database_code               7713023
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              2609
_shelx_fab_checksum              50250