Synthesis, structure, solution behavior, reactivity and biological evaluation of oxidovanadium(iv/v) thiosemicarbazone complexes.
Saswati, ?; Adão, Pedro; Majumder, Sudarshana; Dash, Subhashree P.; Roy, Satabdi; Kuznetsov, Maxim L.; Costa Pessoa, João; Gomes, Clara S. B.; Hardikar, Manasi R.; Tiekink, Edward R. T.; Dinda, Rupam; Dalton transactions (Cambridge, England : 2003) 47 (2018) 11358–11374; doi:10.1039/c8dt01668b

data_7047093
_publ_section_title
;
 Synthesis, structure, solution behavior, reactivity and biological
 evaluation of oxidovanadium(iv/v) thiosemicarbazone complexes.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11358
_journal_page_last               11374
_journal_paper_doi               10.1039/c8dt01668b
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C13 H9 F N4 S'
_chemical_formula_sum            'C13 H9 F N4 S'
_chemical_formula_weight         272.30
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-02-21 deposited with the CCDC.
2018-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.691(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.8207(16)
_cell_length_b                   17.650(3)
_cell_length_c                   13.3819(19)
_cell_measurement_reflns_used    8731
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.95
_cell_measurement_theta_min      2.31
_cell_volume                     2519.3(7)
_computing_cell_refinement       'SAINT (Bruker, 1996)'
_computing_data_collection       'APEX2 (Bruker, 1996)'
_computing_data_reduction        'SAINT (Bruker, 1996)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg, 2006)
;
_computing_publication_material  'SHELXL2014/7 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1311
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_diffrn_reflns_Laue_measured_fraction_full 0.959
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
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_diffrn_reflns_point_group_measured_fraction_full 0.959
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_exptl_absorpt_coefficient_mu    0.259
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
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_exptl_crystal_description       prism
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         4590
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.2037
_refine_ls_R_factor_gt           0.1102
_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^)+(0.1555P)^2^+12.5760P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3049
_refine_ls_wR_factor_ref         0.3847
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2246
_reflns_number_total             4590
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01668b2.cif
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_cod_depositor_comments
'Adding full bibliography for 7047093--7047094.cif.'
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