Reduction-induced CO dissociation by a [Mn(bpy)(CO)<sub>4</sub>][SbF<sub>6</sub>] complex and its relevance in electrocatalytic CO<sub>2</sub> reduction.
Kuo, Hsin-Ya; Tignor, Steven E.; Lee, Tia S.; Ni, Danrui; Park, James Eujin; Scholes, Gregory D.; Bocarsly, Andrew B.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 891–900; doi:10.1039/c9dt04150h

data_7702947
_publ_section_title
;
 Reduction-induced CO dissociation by a
 [Mn(bpy)(CO)<sub>4</sub>][SbF<sub>6</sub>] complex and its relevance in
 electrocatalytic CO<sub>2</sub> reduction.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              891
_journal_page_last               900
_journal_paper_doi               10.1039/c9dt04150h
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C14 H8 N2 O4 Mn+, F6Sb-, (CH2Cl2)'
_chemical_formula_sum            'C15 H10 Cl2 F6 Mn N2 O4 Sb'
_chemical_formula_weight         643.84
_chemical_name_common            HK1a
_chemical_name_systematic
'Tetracarbonyl-(2,2'-bipyridine)-manganese hexafluoroantimonate dichloromethane solvate'
_chemical_properties_physical    Light-sensitive,Photo-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2019-03-29 deposited with the CCDC.	2019-12-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.010(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8094(7)
_cell_length_b                   17.2883(10)
_cell_length_c                   11.0181(7)
_cell_measurement_reflns_used    9839
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      31.1019
_cell_measurement_theta_min      2.5945
_cell_volume                     2057.8(2)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service vV6.2.6'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2016)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Photon 100 CMOS'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            66616
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.19
_diffrn_source                   'I\mS microfocus source'
_exptl_absorpt_coefficient_mu    2.265
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            'translucent pale yellow'
_exptl_crystal_density_diffrn    2.078
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1240
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Dichloromethane/Hexane'
_exptl_crystal_size_max          0.188
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.141
_refine_diff_density_max         2.428
_refine_diff_density_min         -1.402
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.206
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         6287
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.206
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0434
_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^)+(0.0238P)^2^+11.4660P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1027
_reflns_number_gt                5735
_reflns_number_total             6287
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04150h2.cif
_cod_data_source_block           PDJHK1a
_cod_depositor_comments          'Adding full bibliography for 7702947.cif.'
_cod_database_code               7702947
_shelx_res_checksum              75980