Cooperative enhancement of redox catalysis in divanadium complexes binucleated by 1,8-naphthyridine-2,7-dicarboxylate.
Simran, Simran; Tansky, Maxym; Trabulsi, Seth; Deng, Liangzi; Chu, Ching-Wu; Ozarowski, Andrew; Comito, Robert J.; Dalton transactions (Cambridge, England : 2003) 54 (2025) 15400–15405; doi:10.1039/d5dt01296a

data_7719545
_publ_section_title
;
 Cooperative enhancement of redox catalysis in divanadium complexes
 binucleated by 1,8-naphthyridine-2,7-dicarboxylate.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15400
_journal_page_last               15405
_journal_paper_doi               10.1039/d5dt01296a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C37 H45 N2 O10 V2'
_chemical_formula_weight         779.63
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2kytx8
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-09-05 deposited with the CCDC.	2025-10-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_a                   17.1567(5)
_cell_length_b                   9.8652(3)
_cell_length_c                   22.3440(6)
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_cell_measurement_temperature    123(2)
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_cell_measurement_theta_min      4.00
_cell_volume                     3737.66(19)
_computing_cell_refinement       'Bruker SAINT'
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_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'narrow frame omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       20
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_diffrn_reflns_limit_l_max       25
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_diffrn_reflns_theta_full        67.476
_diffrn_reflns_theta_max         67.476
_diffrn_reflns_theta_min         3.034
_exptl_absorpt_coefficient_mu    4.681
_exptl_absorpt_correction_T_max  0.7529
_exptl_absorpt_correction_T_min  0.5889
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_description       plate
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_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.507
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         6684
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0451
_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^)+(0.0533P)^2^+1.6103P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1151
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5008
_reflns_number_total             6684
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01296a2.cif
_cod_data_source_block           SS2-066_XW571
_cod_depositor_comments
'Adding full bibliography for 7719545--7719549.cif.'
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               7719545
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.604
_shelx_estimated_absorpt_t_max   0.955
_shelx_res_checksum              27364
_shelx_hkl_checksum              68280