In vitro cytotoxicity and catalytic evaluation of dioxidovanadium(V) complexes in azohydrazone ligand environment
Mohanty, Monalisa; MAURYA, Shailendra K; Banerjee, Atanu; Patra, Sushree Aradhana; Maurya, Mannar Ram; Crochet, Aurelien; Brzezinski, Krzysztof; Dinda, Rupam; New Journal of Chemistry 43 (2019) 17680–17695; doi:10.1039/C9NJ01815H

data_7058540
_publ_section_title
;
 In vitro cytotoxicity and catalytic evaluation of dioxidovanadium(V)
 complexes in azohydrazone ligand environment
;
_journal_issue                   45
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17680
_journal_page_last               17695
_journal_paper_doi               10.1039/C9NJ01815H
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C24 H16 N4 O5 V, C6 H16 N'
_chemical_formula_sum            'C30 H32 N5 O5 V'
_chemical_formula_weight         593.54
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-03-11
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-03-12 deposited with the CCDC.    2019-06-27 downloaded from the CCDC.
;
_cell_angle_alpha                109.4506(16)
_cell_angle_beta                 93.1694(16)
_cell_angle_gamma                112.1972(18)
_cell_formula_units_Z            2
_cell_length_a                   9.1706(2)
_cell_length_b                   11.5525(2)
_cell_length_c                   15.4622(3)
_cell_measurement_reflns_used    38345
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.3680
_cell_measurement_theta_min      4.3520
_cell_volume                     1399.05(6)
_computing_cell_refinement       'CrysAlis PRO (Agilent Technologies, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent Technologies, 2011)'
_computing_molecular_graphics    'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT-2016(Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4052
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -79.00 -16.00   1.00    1.00    --    0.00 151.00  59.00   63
  2  \w    -60.00   1.00   1.00    1.00    --    0.00 122.00-101.00   61
  3  \w   -143.00 -74.00   1.00    1.18    --  -59.00-122.00 177.00   69
  4  \w   -147.00 -56.00   1.00    1.18    --  -59.00-151.00  15.00   91
  5  \w    -94.00   1.00   1.00    1.18    --  -59.00 122.00-101.00   95
  6  \w     37.00 135.00   1.00    1.18    --   59.00-151.00  15.00   98
  7  \w     79.00 146.00   1.00    1.18    --   59.00 151.00  59.00   67
  8  \w     21.00 119.00   1.00    1.18    --   59.00-122.00 177.00   98
  9  \w     96.00 178.00   1.00    1.18    --  118.00 122.00-101.00   82
 10  \w     37.00 135.00   1.00    1.18    --  118.00-151.00  15.00   98
 11  \w     34.00 119.00   1.00    1.18    --  118.00-122.00 177.00   85
 12  \w     78.00 171.00   1.00    1.18    --  118.00 151.00  59.00   93
 13  \w    -37.00  84.00   1.00    1.00    --    0.00  57.00   0.00  121
 14  \w      1.00  47.00   1.00    1.00    --    0.00 -99.00-150.00   46
 15  \w   -143.00 -73.00   1.00    1.18    --  -59.00-125.00 -60.00   70
 16  \w   -143.00 -22.00   1.00    1.18    --  -59.00 -57.00-150.00  121
 17  \w   -143.00 -22.00   1.00    1.18    --  -59.00 -38.00 -60.00  121
 18  \w   -148.00 -79.00   1.00    1.18    --  -59.00 -99.00 -60.00   69
 19  \w     94.00 143.00   1.00    1.18    --   59.00 125.00 150.00   49
 20  \w     94.00 143.00   1.00    1.18    --   59.00 125.00 -60.00   49
 21  \w     32.00 116.00   1.00    1.18    --  118.00-111.00-150.00   84
 22  \w     82.00 178.00   1.00    1.18    --  118.00  50.00 -90.00   96
 23  \w     79.00 178.00   1.00    1.18    --  118.00  77.00-150.00   99
 24  \w     32.00 155.00   1.00    1.18    --  118.00 -64.00 150.00  123
 25  \w     32.00 116.00   1.00    1.18    --  118.00-111.00  60.00   84
 26  \w     81.00 178.00   1.00    1.18    --  118.00  64.00-120.00   97
 27  \w     81.00 178.00   1.00    1.18    --  118.00  38.00 -30.00   97
 28  \w     82.00 178.00   1.00    1.18    --  118.00  50.00 150.00   96
 29  \w     81.00 178.00   1.00    1.18    --  118.00  38.00 -60.00   97
 30  \w     32.00 116.00   1.00    1.18    --  118.00-111.00 -60.00   84
 31  \w     57.00 150.00   1.00    1.18    --  118.00 178.00  60.00   93
 32  \w     32.00 116.00   1.00    1.18    --  118.00-111.00-120.00   84
 33  \w     27.00 162.00   1.00    1.18    --  118.00 -92.00 -60.00  135
 34  \w    100.00 178.00   1.00    1.18    --  118.00 111.00-150.00   78
 35  \w     81.00 178.00   1.00    1.18    --  118.00  38.00-150.00   97
 36  \w     27.00 162.00   1.00    1.18    --  118.00 -92.00  30.00  135
 37  \w     26.00 157.00   1.00    1.18    --  118.00 -77.00 -30.00  131
 38  \w     57.00 150.00   1.00    1.18    --  118.00 178.00 -30.00   93
 39  \w     32.00 155.00   1.00    1.18    --  118.00 -64.00  30.00  123
 40  \w     34.00 155.00   1.00    1.18    --  118.00 -38.00 -90.00  121
 41  \w     81.00 178.00   1.00    1.18    --  118.00  38.00-180.00   97
 42  \w     32.00 116.00   1.00    1.18    --  118.00-111.00  90.00   84
 43  \w     82.00 178.00   1.00    1.18    --  118.00  50.00  60.00   96
 44  \w    100.00 178.00   1.00    1.18    --  118.00 111.00 120.00   78
 45  \w     32.00 155.00   1.00    1.18    --  118.00 -64.00  90.00  123
 46  \w     26.00 157.00   1.00    1.18    --  118.00 -77.00-150.00  131
 47  \w     27.00 162.00   1.00    1.18    --  118.00 -92.00  90.00  135
 48  \w     79.00 178.00   1.00    1.18    --  118.00  77.00-180.00   99
 49  \w      1.00  47.00   1.00    1.00    --    0.00 -99.00 -60.00   46
 50  \w      1.00  47.00   1.00    1.00    --    0.00 -99.00  30.00   46
 51  \w    -92.00  39.00   1.00    1.00    --    0.00 -77.00 -30.00  131
 52  \w      1.00  47.00   1.00    1.00    --    0.00 -99.00  60.00   46
 53  \w   -151.00 -20.00   1.00    1.18    --  -59.00 -77.00 120.00  131
 54  \w   -143.00 -22.00   1.00    1.18    --  -59.00 -57.00  90.00  121
 55  \w   -151.00 -20.00   1.00    1.18    --  -59.00 -77.00-150.00  131
 56  \w   -151.00 -20.00   1.00    1.18    --  -59.00 -77.00  60.00  131
 57  \w   -151.00 -20.00   1.00    1.18    --  -59.00 -77.00-180.00  131
 58  \w   -151.00 -20.00   1.00    1.18    --  -59.00 -77.00 -60.00  131
 59  \w   -151.00 -20.00   1.00    1.18    --  -59.00 -77.00 -30.00  131
 60  \w   -151.00 -20.00   1.00    1.18    --  -59.00 -77.00 150.00  131
 61  \w   -151.00 -20.00   1.00    1.18    --  -59.00 -77.00   0.00  131
 62  \w     94.00 143.00   1.00    1.18    --   59.00 125.00  30.00   49
 63  \w     19.00  46.00   1.00    1.18    --   59.00  81.00 -83.93   27
 64  \w     22.00 143.00   1.00    1.18    --   59.00  57.00 -90.00  121
 65  \w     81.00 178.00   1.00    1.18    --  118.00  64.00 -90.00   97
 66  \w     81.00 178.00   1.00    1.18    --  118.00  64.00-150.00   97
 67  \w     79.00 178.00   1.00    1.18    --  118.00  77.00  90.00   99
 68  \w     79.00 178.00   1.00    1.18    --  118.00  77.00 150.00   99
 69  \w     79.00 178.00   1.00    1.18    --  118.00  77.00 -60.00   99
 70  \w     79.00 178.00   1.00    1.18    --  118.00  77.00 -90.00   99
 71  \w     79.00 178.00   1.00    1.18    --  118.00  77.00 -30.00   99
 72  \w     81.00 178.00   1.00    1.18    --  118.00  64.00  30.00   97
 73  \w     81.00 178.00   1.00    1.18    --  118.00  64.00  60.00   97
 74  \w     79.00 178.00   1.00    1.18    --  118.00  77.00  60.00   99
 75  \w     81.00 178.00   1.00    1.18    --  118.00  64.00 120.00   97
 76  \w     81.00 178.00   1.00    1.18    --  118.00  64.00 -30.00   97
 77  \w     81.00 178.00   1.00    1.18    --  118.00  64.00   0.00   97
 78  \w     81.00 178.00   1.00    1.18    --  118.00  64.00 -60.00   97
 79  \w     81.00 178.00   1.00    1.18    --  118.00  64.00  90.00   97
 80  \w     81.00 178.00   1.00    1.18    --  118.00  64.00-180.00   97
 81  \w     79.00 178.00   1.00    1.18    --  118.00  77.00-120.00   99
 82  \w     80.00 178.00   1.00    1.18    --  118.00  66.00   4.62   98
 83  \w     80.00 178.00   1.00    1.18    --  118.00  71.00  31.11   98
 84  \w     79.00 178.00   1.00    1.18    --  118.00  77.00   0.00   99
 85  \w     79.00 178.00   1.00    1.18    --  118.00  77.00 120.00   99
 86  \w     81.00 178.00   1.00    1.18    --  118.00  60.00 -47.69   97
 87  \w     81.00 178.00   1.00    1.18    --  118.00  64.00 150.00   97
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0404095000
_diffrn_orient_matrix_UB_12      0.0381730000
_diffrn_orient_matrix_UB_13      -0.0849521000
_diffrn_orient_matrix_UB_21      -0.0914109000
_diffrn_orient_matrix_UB_22      -0.1498695000
_diffrn_orient_matrix_UB_23      -0.0659588000
_diffrn_orient_matrix_UB_31      -0.1562380000
_diffrn_orient_matrix_UB_32      0.0196749000
_diffrn_orient_matrix_UB_33      -0.0099779000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            58089
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.417
_diffrn_reflns_theta_min         3.098
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.374
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41r (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_description       prism
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.707
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       0.0012(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         5860
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0389
_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^)+(0.0720P)^2^+0.5265P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1129
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5772
_reflns_number_total             5860
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj01815h2.cif
_cod_data_source_block           mm7
_cod_original_cell_volume        1399.04(5)
_cod_database_code               7058540
_shelx_shelxl_version_number     2016/6
_oxdiff_exptl_absorpt_empirical_full_min 0.608
_oxdiff_exptl_absorpt_empirical_full_max 1.611
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              82014
_olex2_submission_special_instructions 'No special instructions were received'