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_7717726
_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            'C65 H78 Cl4 N8 Ta2'
_chemical_formula_weight         1475.05
_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   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                 98.358(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.6831(8)
_cell_length_b                   10.0197(4)
_cell_length_c                   18.8593(10)
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.15
_cell_measurement_theta_min      2.31
_cell_volume                     3119.0(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      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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  0.0753
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            72952
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.538
_diffrn_reflns_theta_min         2.183
_exptl_absorpt_coefficient_mu    3.723
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6029
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1190 before and 0.0681 after correction.
The Ratio of minimum to maximum transmission is 0.8081.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_description       block
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.413
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         9543
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0129P)^2^+4.0321P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0507
_refine_ls_wR_factor_ref         0.0582
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7392
_reflns_number_total             9543
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03281k3.cif
_cod_data_source_block           mo_ja24_sp_ii_61_2_0m_a
_cod_depositor_comments
'Adding full bibliography for 7717726--7717728.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7717726
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.433
_shelx_estimated_absorpt_t_max   0.964
_shelx_res_checksum              43553