#------------------------------------------------------------------------------
#$Date: 2025-08-23 00:12:46 +0300 (Sat, 23 Aug 2025) $
#$Revision: 301866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/54/7235445.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7235445
loop_
_publ_author_name
'Patra, Debashis'
'Biswas, Nirmalendu'
'Mondal, Bipul'
'Mitra, Partha'
'Drew, Michael G. B.'
'Ghosh, Tapas'
_publ_section_title
;
 Electronic effects of para substituents of 2-hydroxybenzaldehyde
 co-ligands in a family of hydrazonato-oxidovanadium(v) complexes
;
_journal_issue                   42
_journal_name_full               'RSC Advances'
_journal_page_first              22022
_journal_paper_doi               10.1039/c4ra00139g
_journal_volume                  4
_journal_year                    2014
_chemical_formula_sum            'C24 H19 N2 O6 V'
_chemical_formula_weight         482.35
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.973(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.105(7)
_cell_length_b                   8.486(4)
_cell_length_c                   19.710(10)
_cell_measurement_reflns_used    903
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.09
_cell_measurement_theta_min      .994
_cell_volume                     2186.7(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1533
_diffrn_reflns_av_sigmaI/netI    0.0961
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13796
_diffrn_reflns_theta_full        21.09
_diffrn_reflns_theta_max         21.09
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.498
_exptl_absorpt_correction_T_max  .951
_exptl_absorpt_correction_T_min  .914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             992
_exptl_crystal_size_max          .18
_exptl_crystal_size_mid          .16
_exptl_crystal_size_min          .10
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       0.0049(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         2367
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.1101
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0709P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1489
_reflns_number_gt                1433
_reflns_number_total             2367
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra00139g2.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2186.8(19)
_cod_original_sg_symbol_H-M      'P2(1)/n  '
_cod_database_code               7235445
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
V V 0.22779(8) 0.19401(14) 0.47901(6) 0.0413(5) Uani 1 1 d .
C2 C 0.0105(5) 0.3567(8) 0.4171(3) 0.0459(19) Uani 1 1 d .
H2 H -0.0504 0.3867 0.3935 0.055 Uiso 1 1 calc R
O6 O -0.0234(4) 0.0154(7) 0.6757(3) 0.0745(17) Uani 1 1 d .
H6 H -0.0186 0.0653 0.6405 0.112 Uiso 1 1 calc R
C6 C 0.0652(6) -0.0591(9) 0.6923(4) 0.051(2) Uani 1 1 d .
O4 O 0.3679(3) 0.2000(5) 0.4787(2) 0.0449(12) Uani 1 1 d .
C4 C 0.1507(6) 0.0662(8) 0.5961(3) 0.0455(19) Uani 1 1 d .
O5 O 0.2569(4) 0.4065(6) 0.5513(2) 0.0523(14) Uani 1 1 d .
C18 C -0.1008(4) 0.2719(8) 0.5087(3) 0.0472(19) Uani 1 1 d .
H18A H -0.1224 0.1640 0.5106 0.071 Uiso 1 1 calc R
H18B H -0.1491 0.3307 0.4800 0.071 Uiso 1 1 calc R
H18C H -0.0969 0.3160 0.5537 0.071 Uiso 1 1 calc R
O2 O 0.1871(3) 0.3570(5) 0.4206(2) 0.0465(13) Uani 1 1 d .
C21 C 0.1897(7) 0.4833(11) 0.2179(4) 0.080(3) Uani 1 1 d .
H21 H 0.2443 0.4564 0.1925 0.096 Uiso 1 1 calc R
C1 C 0.0979(5) 0.3903(8) 0.3880(3) 0.0422(18) Uani 1 1 d .
C19 C 0.1037(5) 0.4615(8) 0.3212(3) 0.0447(19) Uani 1 1 d .
C20 C 0.1850(6) 0.4244(9) 0.2818(4) 0.062(2) Uani 1 1 d .
H20 H 0.2367 0.3583 0.2996 0.074 Uiso 1 1 calc R
C23 C 0.0340(6) 0.6232(10) 0.2293(4) 0.079(3) Uani 1 1 d .
H23 H -0.0169 0.6911 0.2118 0.095 Uiso 1 1 calc R
C24 C 0.0305(6) 0.5625(10) 0.2940(4) 0.066(2) Uani 1 1 d .
H24A H -0.0233 0.5911 0.3199 0.079 Uiso 1 1 calc R
C22 C 0.1147(7) 0.5820(11) 0.1905(4) 0.082(3) Uani 1 1 d .
H22 H 0.1177 0.6208 0.1465 0.098 Uiso 1 1 calc R
C3 C 0.0028(5) 0.2800(8) 0.4804(3) 0.0397(17) Uani 1 1 d .
N1 N 0.0819(4) 0.2142(6) 0.5119(3) 0.0375(14) Uani 1 1 d .
N2 N 0.0670(4) 0.1377(6) 0.5729(3) 0.0452(15) Uani 1 1 d .
C5 C 0.1517(5) -0.0376(8) 0.6551(3) 0.0424(18) Uani 1 1 d .
C7 C 0.0679(6) -0.1641(9) 0.7454(3) 0.058(2) Uani 1 1 d .
H7 H 0.0093 -0.1809 0.7684 0.070 Uiso 1 1 calc R
C9 C 0.2412(7) -0.2242(10) 0.7286(4) 0.077(3) Uani 1 1 d .
H9 H 0.3005 -0.2805 0.7408 0.092 Uiso 1 1 calc R
C10 C 0.2391(6) -0.1215(9) 0.6747(4) 0.062(2) Uani 1 1 d .
H10 H 0.2975 -0.1082 0.6511 0.075 Uiso 1 1 calc R
C8 C 0.1556(7) -0.2440(10) 0.7648(4) 0.073(3) Uani 1 1 d .
H8 H 0.1576 -0.3114 0.8021 0.087 Uiso 1 1 calc R
O1 O 0.2020(3) 0.0517(5) 0.4290(2) 0.0508(13) Uani 1 1 d .
C17 C 0.3396(6) 0.4497(9) 0.5760(3) 0.053(2) Uani 1 1 d .
H17 H 0.3400 0.5345 0.6059 0.064 Uiso 1 1 calc R
C11 C 0.4480(5) 0.2598(9) 0.5162(4) 0.046(2) Uani 1 1 d .
C12 C 0.4388(5) 0.3805(9) 0.5631(4) 0.0471(19) Uani 1 1 d .
C16 C 0.5435(6) 0.1955(9) 0.5053(4) 0.064(2) Uani 1 1 d .
H16 H 0.5501 0.1153 0.4737 0.077 Uiso 1 1 calc R
C13 C 0.5273(7) 0.4383(10) 0.5986(4) 0.070(2) Uani 1 1 d .
H13 H 0.5224 0.5208 0.6293 0.084 Uiso 1 1 calc R
C15 C 0.6272(7) 0.2542(12) 0.5424(6) 0.086(3) Uani 1 1 d .
H15 H 0.6910 0.2108 0.5360 0.103 Uiso 1 1 calc R
C14 C 0.6209(7) 0.3741(13) 0.5884(5) 0.087(3) Uani 1 1 d .
H14 H 0.6795 0.4115 0.6124 0.105 Uiso 1 1 calc R
O3 O 0.2354(3) 0.0851(5) 0.5643(2) 0.0453(13) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O1 V O4 100.9(2)
O1 V O2 98.2(2)
O4 V O2 102.79(19)
O1 V O3 100.0(2)
O4 V O3 91.45(18)
O2 V O3 154.22(19)
O1 V N1 95.5(2)
O4 V N1 160.9(2)
O2 V N1 84.3(2)
O3 V N1 76.0(2)
O1 V O5 177.0(2)
O4 V O5 81.88(18)
O2 V O5 80.17(18)
O3 V O5 80.74(18)
N1 V O5 81.87(18)
C1 C2 C3 125.9(7)
O6 C6 C7 117.8(7)
O6 C6 C5 121.8(7)
C7 C6 C5 120.3(7)
C11 O4 V 138.8(4)
N2 C4 O3 119.4(6)
N2 C4 C5 121.3(7)
O3 C4 C5 119.3(7)
C17 O5 V 125.9(5)
C1 O2 V 131.8(4)
C20 C21 C22 120.7(8)
O2 C1 C2 119.8(6)
O2 C1 C19 115.3(6)
C2 C1 C19 124.9(7)
C24 C19 C20 117.7(7)
C24 C19 C1 122.4(7)
C20 C19 C1 119.9(7)
C21 C20 C19 121.2(8)
C24 C23 C22 119.4(8)
C19 C24 C23 121.9(8)
C21 C22 C23 119.1(8)
N1 C3 C2 121.1(6)
N1 C3 C18 121.0(6)
C2 C3 C18 117.9(6)
C3 N1 N2 117.3(5)
C3 N1 V 127.7(4)
N2 N1 V 114.8(4)
C4 N2 N1 110.7(5)
C10 C5 C6 118.0(7)
C10 C5 C4 119.7(7)
C6 C5 C4 122.2(7)
C8 C7 C6 120.8(7)
C10 C9 C8 120.2(8)
C9 C10 C5 121.1(7)
C7 C8 C9 119.5(7)
O5 C17 C12 126.0(7)
O4 C11 C12 123.0(6)
O4 C11 C16 116.3(7)
C12 C11 C16 120.7(7)
C11 C12 C13 118.9(7)
C11 C12 C17 122.0(7)
C13 C12 C17 119.1(8)
C15 C16 C11 118.0(8)
C14 C13 C12 120.4(9)
C16 C15 C14 122.8(9)
C15 C14 C13 119.3(9)
C4 O3 V 118.7(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
V O1 1.580(4)
V O4 1.838(4)
V O2 1.855(4)
V O3 1.916(4)
V N1 2.069(5)
V O5 2.314(5)
C2 C1 1.348(8)
C2 C3 1.417(8)
O6 C6 1.342(8)
C6 C7 1.372(9)
C6 C5 1.404(9)
O4 C11 1.341(7)
C4 N2 1.309(8)
C4 O3 1.321(7)
C4 C5 1.459(9)
O5 C17 1.214(7)
C18 C3 1.504(8)
O2 C1 1.324(7)
C21 C20 1.361(9)
C21 C22 1.374(11)
C1 C19 1.455(8)
C19 C24 1.368(9)
C19 C20 1.397(9)
C23 C24 1.378(9)
C23 C22 1.392(10)
C3 N1 1.297(7)
N1 N2 1.392(6)
C5 C10 1.381(9)
C7 C8 1.366(10)
C9 C10 1.373(9)
C9 C8 1.380(10)
C17 C12 1.465(9)
C11 C12 1.391(9)
C11 C16 1.395(9)
C12 C13 1.401(9)
C16 C15 1.369(11)
C13 C14 1.371(11)
C15 C14 1.370(11)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168339279
