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_4514864
_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            'C15 H10 Br Mn N2 O4'
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
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_cell_angle_gamma                82.5090(17)
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_cell_length_c                   11.5716(6)
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_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.54
_cell_measurement_theta_min      2.76
_cell_volume                     753.70(7)
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_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
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_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
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_diffrn_reflns_av_unetI/netI     0.0136
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         1.773
_diffrn_source                   'fine-focus sealed tube'
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_exptl_absorpt_correction_T_max  0.71
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_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            red
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3637
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0203
_refine_ls_R_factor_gt           0.0186
_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^)+(0.0284P)^2^+0.3380P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0498
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_reflns_number_gt                3430
_reflns_number_total             3637
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           AX1492
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_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              19090
_shelx_hkl_checksum              46969