#------------------------------------------------------------------------------
#$Date: 2025-08-21 22:04:39 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301851 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/52/7055299.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_7055299
loop_
_publ_author_name
'Yousef Ebrahimipour, S.'
'Sheikhshoaie, Iran'
'Simpson, Jim'
'Ebrahimnejad, Hadi'
'Dusek, Michal'
'Kharazmi, Nima'
'Eigner, Vaclav'
_publ_section_title
;
 Antimicrobial activity of aroylhydrazone-based oxido vanadium(v)
 complexes: in vitro and in silico studies
;
_journal_issue                   3
_journal_name_full               'New J. Chem.'
_journal_page_first              2401
_journal_paper_doi               10.1039/C5NJ02594J
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         'C20 H17 N2 O4 V1'
_chemical_formula_sum            'C20 H17 N2 O4 V'
_chemical_formula_weight         400.3
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_update_record
;
2015-08-26 deposited with the CCDC.
2016-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.679(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.8457(18)
_cell_length_b                   5.9203(5)
_cell_length_c                   18.1622(13)
_cell_measurement_reflns_used    2246
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      66.57
_cell_measurement_theta_min      4.96
_cell_volume                     1795.2(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33a (release 28-03-2014 CrysAlis171 .NET)
(compiled Mar 28 2014,12:25:20)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33a (release 28-03-2014 CrysAlis171 .NET)
(compiled Mar 28 2014,12:25:20)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33a (release 28-03-2014 CrysAlis171 .NET)
(compiled Mar 28 2014,12:25:20)
;
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material
;
enCIFer (Allen et al., 2004), PLATON (Spek, 2009),  
PublCIF (Westrip 2010), WINGX (Farrugia 2012)
;
_computing_structure_refinement  'Jana2006 (Petricek et al., 2014)'
_computing_structure_solution    'Superflip (Palatinus et al., 2007).'
_diffrn_ambient_temperature      120
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1873
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_av_unetI/netI     0.0623
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9573
_diffrn_reflns_theta_full        66.67
_diffrn_reflns_theta_max         67.22
_diffrn_reflns_theta_min         4.94
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    4.862
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.572
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
   CrysAlisPro, Agilent Technologies, Version 1.171.37.33a    
   Analytical numeric absorption correction based on crystal shape
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.4811
_exptl_crystal_description       prism
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.168
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.033
_refine_diff_density_max         0.63
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.35
_refine_ls_goodness_of_fit_ref   1.28
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    68
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3113
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.0135
_refine_ls_shift/su_mean         0.0005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(σ²(I)+0.0016I²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1320
_reflns_number_gt                2288
_reflns_number_total             3113
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            c5nj02594j2.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7055298--7055301.cif.
;
_cod_original_sg_symbol_Hall     '-P 2ycb'
_cod_original_formula_sum        'C20 H17 N2 O4 V1'
_cod_database_code               7055299
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-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_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
V1 V 0.65627(4) 0.29105(11) 0.01709(3) Uani 0.0249(2) 4 1 d
O1v O 0.61958(15) 0.4236(5) 0.07206(15) Uani 0.0329(10) 4 1 d
O1 O 0.70530(14) 0.0388(4) 0.07479(13) Uani 0.0262(9) 4 1 d
O2 O 0.66266(15) 0.5158(5) -0.05722(14) Uani 0.0296(9) 4 1 d
O3 O 0.57897(15) 0.1522(5) -0.05669(15) Uani 0.0332(10) 4 1 d
N1 N 0.77330(17) 0.4177(5) 0.06205(16) Uani 0.0239(10) 4 1 d
N2 N 0.79039(18) 0.6025(5) 0.02328(16) Uani 0.0256(10) 4 1 d
C1 C 0.8252(2) 0.1682(6) 0.17364(19) Uani 0.0236(12) 4 1 d
C2 C 0.7638(2) 0.0138(6) 0.14454(19) Uani 0.0240(12) 4 1 d
C3 C 0.7618(2) -0.1850(7) 0.1876(2) Uani 0.0277(13) 4 1 d
C4 C 0.8193(2) -0.2208(6) 0.2594(2) Uani 0.0267(13) 4 1 d
C5 C 0.9409(2) -0.0991(7) 0.3687(2) Uani 0.0289(13) 4 1 d
C6 C 1.0008(2) 0.0521(7) 0.4010(2) Uani 0.0302(13) 4 1 d
C7 C 1.0052(2) 0.2479(7) 0.3591(2) Uani 0.0293(13) 4 1 d
C8 C 0.9496(2) 0.2881(7) 0.2852(2) Uani 0.0264(12) 4 1 d
C9 C 0.8869(2) 0.1341(6) 0.24997(19) Uani 0.0239(12) 4 1 d
C10 C 0.8828(2) -0.0639(6) 0.29271(20) Uani 0.0252(12) 4 1 d
C11 C 0.8298(2) 0.3595(6) 0.12687(19) Uani 0.0240(12) 4 1 d
C12 C 0.7266(2) 0.6421(6) -0.03890(19) Uani 0.0249(12) 4 1 d
C13 C 0.7269(2) 0.8354(6) -0.0897(2) Uani 0.0261(12) 4 1 d
C14 C 0.6646(2) 0.8610(7) -0.1622(2) Uani 0.0288(13) 4 1 d
C15 C 0.6637(2) 1.0462(7) -0.2090(2) Uani 0.0346(14) 4 1 d
C16 C 0.7238(2) 1.2053(7) -0.1851(2) Uani 0.0325(14) 4 1 d
C17 C 0.7862(2) 1.1813(7) -0.1132(2) Uani 0.0303(13) 4 1 d
C18 C 0.7877(2) 0.9960(7) -0.0660(2) Uani 0.0280(13) 4 1 d
C19 C 0.4957(3) 0.1761(10) -0.0923(3) Uani 0.061(2) 4 1 d
C20 C 0.4619(3) 0.0025(10) -0.1535(3) Uani 0.0539(19) 4 1 d
H1c3 H 0.719832 -0.293889 0.166107 Uiso 0.0332 4 1 d
H1c4 H 0.817067 -0.354963 0.288195 Uiso 0.032 4 1 d
H1c5 H 0.937885 -0.231996 0.397807 Uiso 0.0347 4 1 d
H1c6 H 1.039901 0.025191 0.452284 Uiso 0.0362 4 1 d
H1c7 H 1.047435 0.354887 0.382138 Uiso 0.0352 4 1 d
H1c8 H 0.953631 0.422764 0.257378 Uiso 0.0316 4 1 d
H1c11 H 0.877496 0.449908 0.144637 Uiso 0.0288 4 1 d
H1c14 H 0.622703 0.750318 -0.179475 Uiso 0.0345 4 1 d
H1c15 H 0.620727 1.064081 -0.258589 Uiso 0.0415 4 1 d
H1c16 H 0.722707 1.332987 -0.218028 Uiso 0.039 4 1 d
H1c17 H 0.828053 1.292321 -0.09645 Uiso 0.0364 4 1 d
H1c18 H 0.83087 0.978472 -0.016583 Uiso 0.0336 4 1 d
H1c19 H 0.483532 0.323458 -0.115522 Uiso 0.0729 4 1 d
H2c19 H 0.471357 0.163608 -0.053086 Uiso 0.0729 4 1 d
H1c20 H 0.405302 0.026079 -0.178184 Uiso 0.0647 4 1 d
H2c20 H 0.486953 0.013291 -0.192267 Uiso 0.0647 4 1 d
H3c20 H 0.471542 -0.144646 -0.129797 Uiso 0.0647 4 1 d
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0181 0.0091 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.0311 0.0180 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0492 0.0322 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
V 0.0687 2.1097 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O1v V1 O1 105.10(13)
O1v V1 O2 103.85(13)
O1v V1 O3 109.02(14)
O1v V1 N1 98.88(13)
O1 V1 O2 144.89(13)
O1 V1 O3 98.11(12)
O1 V1 N1 82.03(11)
O2 V1 O3 90.79(12)
O2 V1 N1 74.24(11)
O3 V1 N1 150.89(14)
V1 O1 C2 132.8(2)
V1 O2 C12 118.7(2)
V1 O3 C19 136.5(3)
V1 N1 N2 116.78(18)
V1 N1 C11 127.4(3)
N2 N1 C11 115.4(3)
N1 N2 C12 107.3(3)
C2 C1 C9 120.4(3)
C2 C1 C11 119.9(3)
C9 C1 C11 119.6(3)
O1 C2 C1 122.6(3)
O1 C2 C3 116.8(3)
C1 C2 C3 120.6(3)
C2 C3 C4 119.9(3)
C2 C3 H1c3 120.05
C4 C3 H1c3 120.05
C3 C4 C10 121.6(4)
C3 C4 H1c4 119.21
C10 C4 H1c4 119.22
C6 C5 C10 121.1(4)
C6 C5 H1c5 119.45
C10 C5 H1c5 119.45
C5 C6 C7 119.8(3)
C5 C6 H1c6 120.11
C7 C6 H1c6 120.11
C6 C7 C8 120.7(3)
C6 C7 H1c7 119.64
C8 C7 H1c7 119.64
C7 C8 C9 120.9(4)
C7 C8 H1c8 119.57
C9 C8 H1c8 119.57
C1 C9 C8 123.9(3)
C1 C9 C10 118.0(3)
C8 C9 C10 118.1(3)
C4 C10 C5 121.1(3)
C4 C10 C9 119.5(3)
C5 C10 C9 119.4(3)
N1 C11 C1 123.9(3)
N1 C11 H1c11 118.03
C1 C11 H1c11 118.03
O2 C12 N2 122.1(3)
O2 C12 C13 118.8(3)
N2 C12 C13 119.0(3)
C12 C13 C14 119.8(3)
C12 C13 C18 120.8(3)
C14 C13 C18 119.4(3)
C13 C14 C15 119.8(3)
C13 C14 H1c14 120.11
C15 C14 H1c14 120.1
C14 C15 C16 120.6(3)
C14 C15 H1c15 119.72
C16 C15 H1c15 119.72
C15 C16 C17 120.2(4)
C15 C16 H1c16 119.92
C17 C16 H1c16 119.92
C16 C17 C18 119.7(4)
C16 C17 H1c17 120.18
C18 C17 H1c17 120.17
C13 C18 C17 120.4(3)
C13 C18 H1c18 119.78
C17 C18 H1c18 119.78
O3 C19 C20 111.2(4)
O3 C19 H1c19 109.47
O3 C19 H2c19 109.47
C20 C19 H1c19 109.47
C20 C19 H2c19 109.47
H1c19 C19 H2c19 107.67
C19 C20 H1c20 109.47
C19 C20 H2c20 109.47
C19 C20 H3c20 109.47
H1c20 C20 H2c20 109.47
H1c20 C20 H3c20 109.47
H2c20 C20 H3c20 109.47
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
V1 O1v 1.582(3)
V1 O1 1.856(2)
V1 O2 1.927(3)
V1 O3 1.752(2)
V1 N1 2.094(3)
O1 C2 1.335(4)
O2 C12 1.306(4)
O3 C19 1.402(5)
N1 N2 1.392(4)
N1 C11 1.297(4)
N2 C12 1.311(4)
C1 C2 1.381(5)
C1 C9 1.448(4)
C1 C11 1.435(5)
C2 C3 1.421(5)
C3 C4 1.362(4)
C3 H1c3 0.96
C4 C10 1.424(5)
C4 H1c4 0.96
C5 C6 1.357(5)
C5 C10 1.419(4)
C5 H1c5 0.96
C6 C7 1.404(6)
C6 H1c6 0.96
C7 C8 1.379(4)
C7 H1c7 0.96
C8 C9 1.409(5)
C8 H1c8 0.96
C9 C10 1.422(5)
C11 H1c11 0.96
C12 C13 1.472(5)
C13 C14 1.400(4)
C13 C18 1.391(5)
C14 C15 1.384(6)
C14 H1c14 0.96
C15 C16 1.378(6)
C15 H1c15 0.96
C16 C17 1.392(5)
C16 H1c16 0.96
C17 C18 1.387(6)
C17 H1c17 0.96
C18 H1c18 0.96
C19 C20 1.477(7)
C19 H1c19 0.96
C19 H2c19 0.96
C20 H1c20 0.96
C20 H2c20 0.96
C20 H3c20 0.96
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139177296
