Selective Earth-Abundant System for CO2 Reduction: Comparing Photo- and Electrocatalytic Processes
Steinlechner, Christoph; Roesel, Arend F.; Oberem, Elisabeth; Päpcke, Ayla; Rockstroh, Nils; Gloaguen, Frédéric; Lochbrunner, Stefan; Ludwig, Ralf; Spannenberg, Anke; Junge, Henrik; Francke, Robert; Beller, Matthias; ACS Catalysis 9 (2019) 2091–; doi:10.1021/acscatal.8b03548

data_4514863
_publ_section_title
;
 Selective Earth-Abundant System for CO2 Reduction: Comparing Photo- and
 Electrocatalytic Processes
;
_journal_issue                   3
_journal_name_full               'ACS Catalysis'
_journal_page_first              2091
_journal_paper_doi               10.1021/acscatal.8b03548
_journal_volume                  9
_journal_year                    2019
_chemical_formula_sum            'C13 H12 Br Mn N2 O4'
_chemical_formula_weight         395.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 105.0149(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0710(5)
_cell_length_b                   10.4143(5)
_cell_length_c                   13.4557(6)
_cell_measurement_reflns_used    9801
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.40
_cell_measurement_theta_min      2.51
_cell_volume                     1498.43(12)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(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-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_unetI/netI     0.0145
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18123
_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         26.997
_diffrn_reflns_theta_min         1.904
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.563
_exptl_absorpt_correction_T_max  0.60
_exptl_absorpt_correction_T_min  0.50
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_description       prism
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.268
_exptl_crystal_size_mid          0.234
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3277
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0223
_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^)+(0.0109P)^2^+1.6535P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0491
_refine_ls_wR_factor_ref         0.0501
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2988
_reflns_number_total             3277
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs8b03548_si_002.cif
_cod_data_source_block           AX1351
_cod_database_code               4514863
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              99370
_shelx_hkl_checksum              86929