Inhibiting the Hydrogen Evolution Reaction (HER) with Proximal Cations: A Strategy for Promoting Selective Electrocatalytic Reduction
Barlow, Jeffrey M.; Ziller, Joseph W.; Yang, Jenny Y.; ACS Catalysis 11 (2021) 8155–8164; doi:10.1021/acscatal.1c01527

data_4518858
_publ_section_title
;
 Inhibiting the Hydrogen Evolution Reaction (HER) with Proximal Cations: A
 Strategy for Promoting Selective Electrocatalytic Reduction
;
_journal_issue                   13
_journal_name_full               'ACS Catalysis'
_journal_page_first              8155
_journal_page_last               8164
_journal_paper_doi               10.1021/acscatal.1c01527
_journal_volume                  11
_journal_year                    2021
_chemical_formula_sum            'C9 H19 B F4 N O Rh S2'
_chemical_formula_weight         411.09
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                116.5646(11)
_cell_angle_beta                 96.3920(12)
_cell_angle_gamma                103.0219(11)
_cell_formula_units_Z            2
_cell_length_a                   8.2674(9)
_cell_length_b                   9.8268(10)
_cell_length_c                   10.9563(11)
_cell_measurement_reflns_used    9799
_cell_measurement_temperature    88(2)
_cell_measurement_theta_max      29.09
_cell_measurement_theta_min      2.61
_cell_volume                     752.35(14)
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_collection       'Bruker APEX2 2014.11-0, 2014'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_diffrn_ambient_temperature      88(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.902
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3604
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.093
_diffrn_reflns_theta_min         2.143
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.445
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6406
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS 2012/1'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       Plate
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.372
_exptl_crystal_size_mid          0.215
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.626
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         3604
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0211
_refine_ls_R_factor_gt           0.0204
_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^)+(0.0273P)^2^+0.7557P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0541
_refine_ls_wR_factor_ref         0.0546
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3513
_reflns_number_total             3604
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs1c01527_si_002.cif
_cod_data_source_block           jyy168
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not_measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        752.34(14)
_cod_database_code               4518858
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.616
_shelx_estimated_absorpt_t_max   0.812
_exptl_absorpt_special_details
; 
HKLF 5 dataset constructed from all observations involving domain 1 
5186 Corrected reflections written to file twin5.hkl 
Reflections merged according to point-group -1 
Single reflections that also occur in composites omitted 
Minimum and maximum apparent transmission:  0.6406  0.7458 
Additional spherical absorption correction applied with mu*r =  0.2000 
;
_shelx_res_checksum              4324
_shelx_hkl_checksum              95906