Enhancement of the electrocatalytic abilities toward CO2 reduction by tethering redox-active metal complexes to the active site.
Habib, Ahsan Md.; Breedlove, Brian. K.; Goulven , Cosquer Goulven; Yamashita, Masahiro; Dalton Transactions  (2021) –; doi:10.1039/D1DT02318G

data_7708088
_publ_section_title
;
 Enhancement of the electrocatalytic abilities toward CO2 reduction by
 tethering redox-active metal complexes to the active site.
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02318G
_journal_year                    2021
_chemical_formula_sum            'C36 H44 Cl2 N4 Ni'
_chemical_formula_weight         662.36
_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2c'
_space_group_name_H-M_alt        'C c m 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-12-01 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7774(8)
_cell_length_b                   25.294(3)
_cell_length_c                   16.4763(17)
_cell_measurement_reflns_used    3458
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.717
_cell_measurement_theta_min      2.472
_cell_volume                     3241.2(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8116
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.717
_diffrn_reflns_theta_min         2.472
_exptl_absorpt_coefficient_mu    0.795
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_description       plate
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.238
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details
;
 Flack x determined using 1100 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.055(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         3458
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0833P)^2^+4.2720P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1327
_refine_ls_wR_factor_ref         0.1428
_reflns_Friedel_coverage         0.907
_reflns_Friedel_fraction_full    0.983
_reflns_Friedel_fraction_max     0.973
_reflns_number_gt                2809
_reflns_number_total             3458
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02318g2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        3241.3(6)
_cod_original_sg_symbol_H-M      Ccm21
_cod_database_code               7708088
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              81089
_shelx_hkl_checksum              77907