Uranyl N2O2-Schiff base complex as co-catalyst in ethanol electro-oxidation: synthesis, crystallographic, spectroscopic, electrochemical, and DFT characterization, and catalytic investigation
Barbosa, Elizomar Medeiros; Soares, Kaique Souza; Cruz, Julianna Ferreira; Doring, Thiago Henrique; de França, Igor Vinicius; Mello, Lucas dos S.; Nagurniak, Glaucio R.; Parreira, Renato L. T.; Alvarenga, Meiry Edivirges; Martins, Felipe Terra; Dockal, Edward Ralph; Souza, Elson Almeida; Maia, Paulo José Sousa; da Cruz, José Wilmo; New Journal of Chemistry 47 (2023) 17393–17405; doi:10.1039/D3NJ01561K

data_7062689
_publ_section_title
;
 Uranyl N2O2-Schiff base complex as co-catalyst in ethanol
 electro-oxidation: synthesis, crystallographic, spectroscopic,
 electrochemical, and DFT characterization, and catalytic investigation
;
_journal_issue                   37
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17393
_journal_page_last               17405
_journal_paper_doi               10.1039/D3NJ01561K
_journal_volume                  47
_journal_year                    2023
_chemical_formula_sum            'C22 H26 N2 O7 U'
_chemical_formula_weight         668.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2022-06-08 deposited with the CCDC.	2023-08-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.428(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7112(9)
_cell_length_b                   9.2411(8)
_cell_length_c                   23.046(2)
_cell_measurement_reflns_used    37559
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.117
_cell_measurement_theta_min      1.782
_cell_volume                     2262.0(3)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_type            'Bruker PHOTON II CPA'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_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  0.0564
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            37559
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.117
_diffrn_reflns_theta_min         1.782
_exptl_absorpt_coefficient_mu    7.221
_exptl_absorpt_correction_T_max  0.486
_exptl_absorpt_correction_T_min  0.339
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.'
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.963
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.215
_refine_diff_density_min         -1.519
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4020
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0348
_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^)+(0.0152P)^2^+10.6846P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0640
_refine_ls_wR_factor_ref         0.0666
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3340
_reflns_number_total             4020
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj01561k2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments          'Adding full bibliography for 7062689.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7062689
_shelxl_version_number           2014-3
_shelx_res_checksum              76322