Inverse potential scaling in co-electrocatalytic activity for CO2 reduction through redox mediator tuning and catalyst design
Reid, Amelia G.; Moreno, Juan J.; Hooe, Shelby L.; Baugh, Kira R.; Thomas, Isobel H.; Dickie, Diane A.; Machan, Charles W.; Chemical Science 13 (2022) 9595–9606; doi:10.1039/D2SC03258A

data_1567307
_publ_section_title
;
 Inverse potential scaling in co-electrocatalytic activity for CO2
 reduction through redox mediator tuning and catalyst design
;
_journal_issue                   33
_journal_name_full               'Chemical Science'
_journal_page_first              9595
_journal_page_last               9606
_journal_paper_doi               10.1039/D2SC03258A
_journal_volume                  13
_journal_year                    2022
_chemical_formula_sum            'C46 H64 N2 O2'
_chemical_formula_weight         676.99
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-I 2y'
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_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_update_record
;
2022-02-08 deposited with the CCDC.	2022-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_length_c                   17.190(5)
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_cell_measurement_temperature    100.(2)
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_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service v2017.5.0.0'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
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_diffrn_measured_fraction_theta_full 0.999
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_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0469
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_diffrn_reflns_limit_l_max       23
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_diffrn_reflns_theta_full        29.63
_diffrn_reflns_theta_max         29.63
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_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.099
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.362
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0450
_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^)+(0.0652P)^2^+1.0260P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1281
_reflns_number_gt                2269
_reflns_number_total             3058
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc03258a3.cif
_cod_data_source_block           Machan_BT_ligand
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1567306--1567312.cif.
;
_cod_original_sg_symbol_H-M      'I 2/m'
_cod_database_code               1567307
_shelx_res_checksum              45367