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#$Date: 2025-08-21 23:04:39 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301851 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/87/7058779.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_7058779
loop_
_publ_author_name
'Biswal, Debanjana'
'Pramanik, Nikhil Ranjan'
'Drew, Michael G. B.'
'Jangra, Nancy'
'Maurya, Mannar R.'
'Kundu, Mousumi'
'Sil, Parames C.'
'Chakrabarti, Syamal'
_publ_section_title
;
 Synthesis, crystal structure, DFT calculations, protein interaction,
 anticancer potential and bromoperoxidase mimicking activity of
 oxidoalkoxidovanadium(v) complexes
;
_journal_issue                   45
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17783
_journal_page_last               17800
_journal_paper_doi               10.1039/C9NJ02471A
_journal_volume                  43
_journal_year                    2019
_chemical_formula_sum            'C9 H10 N O7 V'
_chemical_formula_weight         295.12
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-01-24 deposited with the CCDC.    2019-08-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   29.035(3)
_cell_length_b                   20.1894(9)
_cell_length_c                   7.8421(5)
_cell_measurement_reflns_used    3772
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.46
_cell_volume                     4597.0(6)
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_publication_material  'SHELXL-2016/6, PLATON, WINGX (Ferrugia, 2012)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Oxford Diffaction X-Calibor System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_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  0.0239
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            3772
_diffrn_reflns_point_group_measured_fraction_full 0.677
_diffrn_reflns_point_group_measured_fraction_max 0.659
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_min         3.457
_diffrn_standards_decay_%        n/a
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_exptl_absorpt_coefficient_mu    0.890
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.928
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_description       needle
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         1736
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0260
_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/[σ²(Fo²)+(0.0327P)²+1.7721P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0641
_refine_ls_wR_factor_ref         0.0655
_reflns_Friedel_coverage         0.270
_reflns_Friedel_fraction_full    0.322
_reflns_Friedel_fraction_max     0.302
_reflns_number_gt                1646
_reflns_number_total             2632
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9nj02471a2.cif
_cod_data_source_block           shelx
_cod_database_code               7058779
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
V1 V 0.19364(2) 0.11379(2) 0.71208(7) 0.01550(14) Uani 1 1 d . .
C1 C 0.23100(11) 0.15190(13) 1.0497(4) 0.0137(6) Uani 1 1 d . .
C2 C 0.26076(11) 0.15335(14) 1.1881(4) 0.0187(7) Uani 1 1 d . .
H2 H 0.254661 0.179512 1.283046 0.022 Uiso 1 1 calc R U
C3 C 0.30033(11) 0.11389(14) 1.1792(4) 0.0196(8) Uani 1 1 d . .
H3 H 0.321296 0.114266 1.268841 0.023 Uiso 1 1 calc R U
C4 C 0.30858(11) 0.07424(14) 1.0381(4) 0.0165(6) Uani 1 1 d . .
H4 H 0.334552 0.047374 1.032533 0.020 Uiso 1 1 calc R U
C5 C 0.27723(10) 0.07578(13) 0.9065(4) 0.0138(6) Uani 1 1 d . .
C6 C 0.27705(10) 0.03676(13) 0.7424(4) 0.0153(6) Uani 1 1 d . .
C7 C 0.18544(11) 0.18714(13) 1.0284(4) 0.0158(6) Uani 1 1 d . .
C8 C 0.12969(11) 0.10910(14) 0.4294(4) 0.0204(7) Uani 1 1 d . .
H8A H 0.154348 0.106695 0.346225 0.025 Uiso 1 1 calc R U
H8B H 0.119614 0.154796 0.437626 0.025 Uiso 1 1 calc R U
C9 C 0.08974(13) 0.06534(16) 0.3739(5) 0.0276(8) Uani 1 1 d . .
H9A H 0.100273 0.020532 0.361491 0.041 Uiso 1 1 calc R U
H9B H 0.077894 0.080892 0.266889 0.041 Uiso 1 1 calc R U
H9C H 0.065841 0.067000 0.458439 0.041 Uiso 1 1 calc R U
N1 N 0.24013(9) 0.11485(11) 0.9148(3) 0.0134(5) Uani 1 1 d . .
O1 O 0.24173(7) 0.04970(10) 0.6463(3) 0.0179(5) Uani 1 1 d . .
O2 O 0.30778(8) -0.00256(9) 0.7075(4) 0.0203(4) Uani 1 1 d . .
O5 O 0.14583(8) 0.08661(10) 0.5920(3) 0.0183(5) Uani 1 1 d . .
O3 O 0.16534(7) 0.17251(10) 0.8832(3) 0.0186(5) Uani 1 1 d . .
O4 O 0.16960(8) 0.22402(11) 1.1362(3) 0.0218(5) Uani 1 1 d . .
O6 O 0.21320(8) 0.17144(10) 0.5950(3) 0.0210(5) Uani 1 1 d . .
O7 O 0.16742(8) 0.03148(11) 0.8784(3) 0.0207(5) Uani 1 1 d D .
H71 H 0.1411(8) 0.0152(16) 0.866(5) 0.025 Uiso 1 1 d D U
H72 H 0.1789(11) 0.0207(17) 0.974(3) 0.025 Uiso 1 1 d D U
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
O6 V1 O5 101.57(12)
O6 V1 O3 95.86(11)
O5 V1 O3 102.86(10)
O6 V1 O1 94.38(11)
O5 V1 O1 102.31(10)
O3 V1 O1 150.26(10)
O6 V1 N1 101.65(11)
O5 V1 N1 156.78(10)
O3 V1 N1 75.20(10)
O1 V1 N1 75.40(10)
O6 V1 O7 178.85(10)
O5 V1 O7 79.23(9)
O3 V1 O7 84.74(9)
O1 V1 O7 84.63(9)
N1 V1 O7 77.55(9)
N1 C1 C2 120.8(3)
N1 C1 C7 110.7(3)
C2 C1 C7 128.4(3)
C1 C2 C3 117.4(3)
C1 C2 H2 121.3
C3 C2 H2 121.3
C4 C3 C2 120.7(3)
C4 C3 H3 119.7
C2 C3 H3 119.7
C5 C4 C3 118.1(3)
C5 C4 H4 120.9
C3 C4 H4 120.9
N1 C5 C4 120.6(3)
N1 C5 C6 110.3(3)
C4 C5 C6 129.0(3)
O2 C6 O1 125.1(3)
O2 C6 C5 121.7(3)
O1 C6 C5 113.1(2)
O4 C7 O3 124.9(3)
O4 C7 C1 122.8(3)
O3 C7 C1 112.3(3)
O5 C8 C9 108.7(3)
O5 C8 H8A 110.0
C9 C8 H8A 110.0
O5 C8 H8B 110.0
C9 C8 H8B 110.0
H8A C8 H8B 108.3
C8 C9 H9A 109.5
C8 C9 H9B 109.5
H9A C9 H9B 109.5
C8 C9 H9C 109.5
H9A C9 H9C 109.5
H9B C9 H9C 109.5
C1 N1 C5 122.3(3)
C1 N1 V1 119.1(2)
C5 N1 V1 118.6(2)
C6 O1 V1 122.6(2)
C8 O5 V1 129.33(19)
C7 O3 V1 122.73(19)
V1 O7 H71 122(2)
V1 O7 H72 125(2)
H71 O7 H72 111(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
V1 O6 1.588(2)
V1 O5 1.765(2)
V1 O3 1.970(2)
V1 O1 1.972(2)
V1 N1 2.086(3)
V1 O7 2.245(2)
C1 N1 1.322(4)
C1 C2 1.388(4)
C1 C7 1.511(4)
C2 C3 1.400(4)
C2 H2 0.9300
C3 C4 1.387(4)
C3 H3 0.9300
C4 C5 1.376(4)
C4 H4 0.9300
C5 N1 1.337(4)
C5 C6 1.509(4)
C6 O2 1.225(4)
C6 O1 1.299(4)
C7 O4 1.217(4)
C7 O3 1.314(4)
C8 O5 1.432(4)
C8 C9 1.522(4)
C8 H8A 0.9700
C8 H8B 0.9700
C9 H9A 0.9600
C9 H9B 0.9600
C9 H9C 0.9600
O7 H71 0.838(19)
O7 H72 0.85(2)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H71 O4 0.838(19) 1.95(2) 2.781(3) 169(4) 8_544
O7 H72 O2 0.85(2) 1.90(2) 2.743(4) 168(4) 10
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168349450
