Two-fold proton coupled electron transfer of a Ta(V) aniline complex mediated by a redox active NNN pincer ligand.
Pavlidis, Sotirios; Alasadi, Jasmin; Opis-Basilio, Amanda; Abbenseth, Josh; Dalton transactions (Cambridge, England : 2003) 54 (2025) 2421–2429; doi:10.1039/d4dt03281k

data_7717727
_publ_section_title
;
 Two-fold proton coupled electron transfer of a Ta(V) aniline complex
 mediated by a redox active NNN pincer ligand.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2421
_journal_page_last               2429
_journal_paper_doi               10.1039/d4dt03281k
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C30 H38 Cl3 N3 Ta'
_chemical_formula_weight         727.93
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-12-13 deposited with the CCDC.	2024-12-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.4230(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.2427(5)
_cell_length_b                   17.3990(5)
_cell_length_c                   16.6559(4)
_cell_measurement_reflns_used    9967
_cell_measurement_temperature    102(2)
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      2.34
_cell_volume                     6054.5(3)
_computing_data_collection       'Bruker APEX2'
_computing_molecular_graphics
'Mercury (P. A. Wood, J. Appl. Cryst., 53, 226-235, 2020)'
_computing_publication_material
'FinalCif (Kratzert, https://dkratzert.de/finalcif.html)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      102(2)
_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  0.0900
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            109358
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.334
_diffrn_reflns_theta_min         1.950
_exptl_absorpt_coefficient_mu    3.919
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6123
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0984 before and 0.0716 after correction.
The Ratio of minimum to maximum transmission is 0.8211.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_description       block
_exptl_crystal_F_000             2904
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.829
_refine_diff_density_min         -1.472
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     665
_refine_ls_number_reflns         15075
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0260P)^2^+17.3379P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0842
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11916
_reflns_number_total             15075
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03281k3.cif
_cod_data_source_block           mo_ja24_sp_iii_01_0ma_a
_cod_depositor_comments
'Adding full bibliography for 7717726--7717728.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7717727
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.591
_shelx_estimated_absorpt_t_max   0.799
_shelx_res_checksum              59738