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_7719548
_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            'C42 H50 N6 O10 V2'
_chemical_formula_weight         900.76
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2n3gmw
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_audit_update_record
;
2025-04-23 deposited with the CCDC.	2025-10-02 downloaded from the CCDC.
;
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_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      68.39
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_cell_volume                     4431.74(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX4'
_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 0.999
_diffrn_measured_fraction_theta_max 0.997
_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  0.0296
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_min       -25
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_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            40617
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
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_exptl_absorpt_coefficient_mu    4.051
_exptl_absorpt_correction_T_max  0.8403
_exptl_absorpt_correction_T_min  0.6720
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ('SADABS')
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_description       block
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.14
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_refine_diff_density_max         1.678
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_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.492(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         8059
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0424
_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^)+(0.0851P)^2^+0.7031P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1093
_reflns_Friedel_coverage         0.919
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                7764
_reflns_number_total             8059
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01296a2.cif
_cod_data_source_block           SS3-109_XW713
_cod_depositor_comments
'Adding full bibliography for 7719545--7719549.cif.'
_cod_database_code               7719548
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.601
_shelx_estimated_absorpt_t_max   0.765
_shelx_res_checksum              24242
_shelx_hkl_checksum              96659