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_4518512
_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
'C28 H36 Fe N8 O2 2+, 2(C F3 O3 S -), C H2 Cl2'
_chemical_formula_sum            'C31 H38 Cl2 F6 Fe N8 O8 S2'
_chemical_formula_weight         955.56
_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_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90.538(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5494(5)
_cell_length_b                   14.2148(3)
_cell_length_c                   23.1891(8)
_cell_measurement_reflns_used    53542
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      26.905
_cell_measurement_theta_min      1.680
_cell_volume                     4466.1(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      133(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_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  0.1274
_diffrn_reflns_av_unetI/netI     0.0926
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            53542
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.905
_diffrn_reflns_theta_min         1.680
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.628
_exptl_absorpt_correction_T_max  0.9766
_exptl_absorpt_correction_T_min  0.9112
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2015)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_description       block
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.802
_refine_diff_density_min         -1.011
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         9514
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1578
_refine_ls_R_factor_gt           0.0800
_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^)+(0.0683P)^2^+22.2863P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1699
_refine_ls_wR_factor_ref         0.2129
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5330
_reflns_number_total             9514
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs0c04518_si_002.cif
_cod_data_source_block           1CO2-cs-feco_sq
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4518512
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.824
_shelx_estimated_absorpt_t_max   0.969
_shelx_res_checksum              63955
_shelx_hkl_checksum              36280
_shelx_fab_checksum              19835