Selective Electrocatalytic CO2 Reduction to CO by an NHC-Based Organometallic Heme Analogue
Massie, Allyssa A.; Schremmer, Claudia; Rüter, Isabelle; Dechert, Sebastian; Siewert, Inke; Meyer, Franc; ACS Catalysis  (2021) 3257–3267; doi:10.1021/acscatal.0c04518

data_4518511
_publ_section_title
;
 Selective Electrocatalytic CO2 Reduction to CO by an NHC-Based
 Organometallic Heme Analogue
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              3257
_journal_page_last               3267
_journal_paper_doi               10.1021/acscatal.0c04518
_journal_year                    2021
_chemical_formula_moiety         'C29 H39 Fe N9 O 2+, 2(C F3 O3 S -), C2 H3 N'
_chemical_formula_sum            'C33 H42 F6 Fe N10 O7 S2'
_chemical_formula_weight         924.73
_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
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 125.760(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.072(5)
_cell_length_b                   14.465(4)
_cell_length_c                   15.452(4)
_cell_measurement_reflns_used    31110
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.966
_cell_measurement_theta_min      1.752
_cell_volume                     4366(2)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2015)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2015)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2015)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2012)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31110
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.966
_diffrn_reflns_theta_min         1.752
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.521
_exptl_absorpt_correction_T_max  0.5745
_exptl_absorpt_correction_T_min  0.2823
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2015)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_description       block
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.480
_exptl_crystal_size_min          0.360
_refine_diff_density_max         0.753
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         4666
_refine_ls_number_restraints     125
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0595
_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^)+(0.1400P)^2^+0.5286P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1811
_refine_ls_wR_factor_ref         0.1967
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3510
_reflns_number_total             4666
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs0c04518_si_002.cif
_cod_data_source_block           1CO-aam5
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4518511
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.781
_shelx_estimated_absorpt_t_max   0.834
_shelx_res_checksum              61873
_shelx_hkl_checksum              13494