New V<sup>V</sup>O<sub>2</sub>, V<sup>V</sup>O, V<sup>V</sup>OV<sup>V</sup>O and electrogenerated V<sup>IV</sup>OV<sup>V</sup>O systems of valproic acid hydrazones: a study of catalytic activity.
Patra, Roumi; Sinha, Debopam; Mondal, Sandip; Rajak, Kajal Krishna; Dalton transactions (Cambridge, England : 2003) 54 (2025) 5471–5485; doi:10.1039/d4dt02030h

data_7717826
_publ_section_title
;
 New V<sup>V</sup>O<sub>2</sub>, V<sup>V</sup>O,
 V<sup>V</sup>OV<sup>V</sup>O and electrogenerated
 V<sup>IV</sup>OV<sup>V</sup>O systems of valproic acid hydrazones: a
 study of catalytic activity.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5471
_journal_page_last               5485
_journal_paper_doi               10.1039/d4dt02030h
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C17 H27 N2 O5 V'
_chemical_formula_sum            'C17 H27 N2 O5 V'
_chemical_formula_weight         390.34
_chemical_name_common            'vanadium oxido complex'
_chemical_name_systematic        'vanadium oxido complex'
_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   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc27n266
_audit_creation_date             2025-01-08
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-01-08 deposited with the CCDC.	2025-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.488(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.966(3)
_cell_length_b                   16.279(3)
_cell_length_c                   10.330(2)
_cell_measurement_reflns_used    7321
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      26.87
_cell_measurement_theta_min      2.47
_cell_volume                     2014.6(7)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1096
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            30131
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        22.212
_diffrn_reflns_theta_max         22.212
_diffrn_reflns_theta_min         1.700
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.519
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6450
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_description       rod
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         2531
_refine_ls_number_restraints     205
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1105
_refine_ls_R_factor_gt           0.0720
_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^)+(0.0692P)^2^+4.2166P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1622
_refine_ls_wR_factor_ref         0.1837
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1711
_reflns_number_total             2531
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02030h2.cif
_cod_data_source_block           complex3
_cod_depositor_comments
'Adding full bibliography for 7717823--7717828.cif.'
_cod_database_code               7717826
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.950
_shelx_estimated_absorpt_t_min   0.903
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O5-H5
 0.85 with sigma of 0.01
 C6-C5 = C6A-C5A = C7-C6 = C7A-C6A = C8A-C7A = C8-C7 = C9A-C5A = C9-C5 = C9A-
 C10A = C9-C10 = C11A-C10A = C11-C10
 1.51 with sigma of 0.01
 O2-C5 \\sim N2-C5 \\sim O2-C5A \\sim N2-C5A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C9 \\sim C5 \\sim C7 \\sim C11 \\sim C10 \\sim C6 \\sim C8 \\sim C6A \\sim C7A
\\sim C8A \\sim C5A \\sim C9A \\sim C10A \\sim C11A: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C5A) = Uanis(C5)
4. Others
 Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(C8A)=Sof(H8AA)=
 Sof(H8AB)=Sof(H8AC)=Sof(C5A)=Sof(H5AA)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(C10A)=
 Sof(H10C)=Sof(H10D)=Sof(C11A)=Sof(H11D)=Sof(H11E)=Sof(H11F)=1-FVAR(1)
 Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(C5)=Sof(H5A)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(C11)=
 Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(C6)=Sof(H6A)=
 Sof(H6B)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C5(H5A), C5A(H5AA)
5.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C7(H7A,H7B), C10(H10A,H10B), C6(H6A,H6B), C6A(H6AA,H6AB),
 C7A(H7AA,H7AB), C9A(H9AA,H9AB), C10A(H10C,H10D)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C14(H14), C15(H15), C17(H17), C16(H16)
5.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C12(H12A,H12B,H12C), C11(H11A,H11B,H11C), C8(H8A,H8B,
 H8C), C8A(H8AA,H8AB,H8AC), C11A(H11D,H11E,H11F)
;
_shelx_res_checksum              17343
_olex2_submission_special_instructions 'No special instructions were received'