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_1567312
_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            'C54 H84 Cl Cr N2 O5'
_chemical_formula_weight         928.68
_chemical_name_common            Cr_snow
_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   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
_cell_angle_beta                 99.556(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.514(2)
_cell_length_b                   12.1313(11)
_cell_length_c                   32.252(4)
_cell_measurement_reflns_used    2439
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      51.3709
_cell_measurement_theta_min      2.7788
_cell_volume                     10615.7(18)
_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)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.2457
_diffrn_reflns_av_unetI/netI     0.2051
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            33794
_diffrn_reflns_theta_full        54.42
_diffrn_reflns_theta_max         54.42
_diffrn_reflns_theta_min         1.39
_diffrn_source                   'Incoatec Microfocus I\mS'
_exptl_absorpt_coefficient_mu    2.586
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.48
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4024
_exptl_crystal_size_max          0.098
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.028
_refine_diff_density_max         0.856
_refine_diff_density_min         -0.520
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         6496
_refine_ls_number_restraints     568
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.2037
_refine_ls_R_factor_gt           0.1291
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3138
_refine_ls_wR_factor_ref         0.3808
_reflns_number_gt                3516
_reflns_number_total             6496
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc03258a3.cif
_cod_data_source_block           Machan_Cr_snow
_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      'C 2/c'
_cod_database_code               1567312
_shelx_res_checksum              62014