Synthesis, characterization, and cytotoxic and antimicrobial activities of mixed-ligand hydrazone complexes of variable valence VOz+ (z = 2, 3)
Biswas, Nirmalendu; Bera, Sachinath; Sepay, Nayim; Mukhopadhyay, Titas Kumar; Acharya, Krishnendu; Ghosh, Sandipta; Acharyya, Swarnali; Biswas, Anup Kumar; Drew, Michael G. B.; Ghosh, Tapas; New Journal of Chemistry 43 (2019) 16714–; doi:10.1039/C9NJ04171K

data_7058848
_publ_section_title
;
 Synthesis, characterization, and cytotoxic and antimicrobial activities
 of mixed-ligand hydrazone complexes of variable valence VOz+ (z = 2, 3)
;
_journal_issue                   42
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16714
_journal_paper_doi               10.1039/C9NJ04171K
_journal_volume                  43
_journal_year                    2019
_chemical_formula_sum            'C28 H23 N5 O3 V'
_chemical_formula_weight         528.45
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
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_audit_update_record
;
2018-12-27 deposited with the CCDC.    2019-10-01 downloaded from the CCDC.
;
_cell_angle_alpha                81.817(7)
_cell_angle_beta                 70.266(8)
_cell_angle_gamma                82.082(7)
_cell_formula_units_Z            2
_cell_length_a                   10.2716(10)
_cell_length_b                   10.6456(9)
_cell_length_c                   12.1344(9)
_cell_measurement_reflns_used    2157
_cell_measurement_temperature    100.00(2)
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_cell_measurement_theta_min      1.9190
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
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CrysAlisPro, Agilent Technologies,
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(compiled Apr 11 2014,15:12:41)
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_computing_molecular_graphics
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O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
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_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0666
_diffrn_reflns_av_unetI/netI     0.1216
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
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_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7234
_diffrn_reflns_point_group_measured_fraction_full 0.669
_diffrn_reflns_point_group_measured_fraction_max 0.669
_diffrn_reflns_theta_full        25.016
_diffrn_reflns_theta_max         25.016
_diffrn_reflns_theta_min         1.792
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.444
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
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Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_description       block
_exptl_crystal_F_000             546
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     683
_refine_ls_number_reflns         5834
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0621
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0413P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1198
_refine_ls_wR_factor_ref         0.1349
_reflns_Friedel_coverage         0.339
_reflns_Friedel_fraction_full    0.339
_reflns_Friedel_fraction_max     0.339
_reflns_number_gt                4539
_reflns_number_total             5834
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj04171k2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7058848--7058850.cif.'
_cod_database_code               7058848
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              98583