Electrocatalytic reduction of CO<sub>2</sub> to CO and HCO<sub>2</sub><sup>-</sup> with Zn(II) complexes displaying cooperative ligand reduction.
Berro, Patrick; Norouziyanlakvan, Somayeh; Rao, Gyaneshwar Kumar; Gabidullin, Bulat; Richeson, Darrin; Chemical communications (Cambridge, England) 57 (2021) 9292–9295; doi:10.1039/d1cc03887g

data_7128809
_publ_section_title
;
 Electrocatalytic reduction of CO<sub>2</sub> to CO and
 HCO<sub>2</sub><sup>-</sup> with Zn(II) complexes displaying cooperative
 ligand reduction.
;
_journal_issue                   73
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9292
_journal_page_last               9295
_journal_paper_doi               10.1039/d1cc03887g
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C31 H29 Br2 N3 P2 Zn'
_chemical_formula_weight         730.70
_space_group_crystal_system      hexagonal
_space_group_IT_number           169
_space_group_name_Hall           'P 61'
_space_group_name_H-M_alt        'P 61'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-07-16 deposited with the CCDC.	2021-08-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   10.6902(2)
_cell_length_b                   10.6902(2)
_cell_length_c                   46.4469(9)
_cell_measurement_reflns_used    9486
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      23.45
_cell_measurement_theta_min      2.24
_cell_volume                     4596.84(15)
_computing_cell_refinement       'APEX II (Bruker, 2009)'
_computing_data_collection       'APEX II (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            37660
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.407
_diffrn_reflns_theta_min         0.877
_exptl_absorpt_coefficient_mu    3.539
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_description       pyramid
_exptl_crystal_F_000             2196
_exptl_crystal_size_max          0.595
_exptl_crystal_size_mid          0.343
_exptl_crystal_size_min          0.248
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details
;
 Flack x determined using 2789 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.203(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         6778
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0421
_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^)+(0.0624P)^2^+5.3178P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1047
_reflns_Friedel_coverage         0.968
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.980
_reflns_number_gt                6320
_reflns_number_total             6778
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc03887g2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7128808--7128809.cif.'
_cod_original_cell_volume        4596.83(19)
_cod_database_code               7128809
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.227
_shelx_estimated_absorpt_t_max   0.474
_shelx_res_checksum              2463