Vanadium(V) complexes derived from triphenylphosphonium and hydrazides: cytotoxicity evaluation and interaction with biomolecules.
Martins, Francisco Mainardi; Iglesias, Bernardo Almeida; Chaves, Otávio Augusto; Gutknecht da Silva, Jean Lucas; Leal, Daniela Bitencourt Rosa; Back, Davi Fernando; Dalton transactions (Cambridge, England : 2003) 53 (2024) 8315–8327; doi:10.1039/d4dt00464g

data_7715864
_publ_section_title
;
 Vanadium(V) complexes derived from triphenylphosphonium and hydrazides:
 cytotoxicity evaluation and interaction with biomolecules.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8315
_journal_page_last               8327
_journal_paper_doi               10.1039/d4dt00464g
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C32 H25 N3 O4 P V, C H4 O, 2(O), 2(H2 O)'
_chemical_formula_sum            'C33 H37 N3 O9 P V'
_chemical_formula_weight         701.57
_chemical_melting_point          456
_chemical_name_common            '[VO2(L2)]CH3OH 4H2O'
_chemical_name_systematic
'{4-hydroxy-3-[(2-nicotinoylhydrazono)methyl]        benzyl}triphenylphosphonium chloride vanadium (V) dioxo complex'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2024-03-20T17:00:13-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2024-03-27 deposited with the CCDC.	2024-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                67.9900(10)
_cell_angle_beta                 78.4230(10)
_cell_angle_gamma                65.2980(10)
_cell_formula_units_Z            2
_cell_length_a                   11.2125(3)
_cell_length_b                   12.2196(4)
_cell_length_c                   14.1895(4)
_cell_measurement_reflns_used    9905
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.332
_cell_measurement_theta_min      2.2.01
_cell_volume                     1635.27(8)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker Instrument Service v4.2.7'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'Diamond (version 3.2i; Crystal Impact GbR'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Quest Photon 100 diffractometer'
_diffrn_measurement_method       '2\% \f & \w scans'
_diffrn_radiation_monochromator  'Montel type 2-dim beam shaping X ray optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30241
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.94
_diffrn_source                   'micro-focus tube'
_exptl_absorpt_coefficient_mu    0.411
_exptl_absorpt_correction_T_max  0.9509
_exptl_absorpt_correction_T_min  0.9106
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
        SADABS (version 2012/1; Bruker, 2012) was used to perform the
        numerical absorption correction based on the indexed faces
        of the crystal.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.991
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         8131
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.039
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0428P)^2^+1.5938P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.0984
_reflns_number_gt                7055
_reflns_number_total             8131
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            d4dt00464g2.cif
_cod_data_source_block           C2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value '456K' was changed to '456'
-- the value should be numeric and without a unit designator.

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7715863--7715870.cif.
;
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7715864