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_7719546
_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_moiety         'C22.696 N4 O8 V2'
_chemical_formula_sum            'C22.7 H21.39 N4 O8 V2'
_chemical_formula_weight         580.07
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2n3gnx
_audit_creation_date             2024-09-26
_audit_creation_method
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-04-23 deposited with the CCDC.	2025-10-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.413(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.8965(12)
_cell_length_b                   9.8187(6)
_cell_length_c                   12.6691(8)
_cell_measurement_reflns_used    2895
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      67.41
_cell_measurement_theta_min      4.45
_cell_volume                     2472.8(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX4'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_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 0.961
_diffrn_measured_fraction_theta_max 0.961
_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  0.0407
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8013
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.471
_diffrn_reflns_theta_max         67.471
_diffrn_reflns_theta_min         4.448
_exptl_absorpt_coefficient_mu    6.823
_exptl_absorpt_correction_T_max  0.8171
_exptl_absorpt_correction_T_min  0.6044
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_description       needle
_exptl_crystal_F_000             1182
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.675
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         2149
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0846P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1104
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1864
_reflns_number_total             2149
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01296a2.cif
_cod_data_source_block           cu_XW643_0m_a
_cod_depositor_comments
'Adding full bibliography for 7719545--7719549.cif.'
_cod_original_formula_sum        'C22.70 H21.39 N4 O8 V2'
_cod_database_code               7719546
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.876
_shelx_estimated_absorpt_t_min   0.251
_olex2_refinement_description
;
1. Restrained distances
 O4-C12 \\sim O4-C12'
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(C12) = Uanis(C12')
3. Others
 Sof(C12')=Sof(H12D)=Sof(H12E)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=1-FVAR(1)
 Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=FVAR(1)
;
_shelx_res_checksum              78763
_shelx_hkl_checksum              85694
_olex2_submission_special_instructions 'No special instructions were received'