Synthesis and Characterization of V(IV)O Complexes of Picolinate and Pyrazine Derivatives. Behavior in the Solid State and Aqueous Solution and Biotransformation in the Presence of Blood Plasma Proteins.
Koleša-Dobravc, Tanja; Lodyga-Chruscinska, Elzbieta; Symonowicz, Marzena; Sanna, Daniele; Meden, Anton; Perdih, Franc; Garribba, Eugenio; Inorganic chemistry 53 (2014) 7960–; doi:10.1021/ic500766t

data_4340455
_publ_section_title
;
 Synthesis and Characterization of V(IV)O Complexes of Picolinate and
 Pyrazine Derivatives. Behavior in the Solid State and Aqueous Solution
 and Biotransformation in the Presence of Blood Plasma Proteins.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7960
_journal_paper_doi               10.1021/ic500766t
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C14 H8 N4 O6 V, 2(O), 2(H2 O)'
_chemical_formula_sum            'C14 H12 N4 O10 V'
_chemical_formula_weight         447.22
_chemical_name_systematic
;
aqua-bis(5-cianopyridine-2-carboxylato-N,O)-oxidovanadium(IV) tetrahydrate
;
_space_group_IT_number           2
_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_creation_method           SHELXL-97
_cell_angle_alpha                67.241(4)
_cell_angle_beta                 89.320(3)
_cell_angle_gamma                77.516(4)
_cell_formula_units_Z            2
_cell_length_a                   6.5182(3)
_cell_length_b                   11.3405(5)
_cell_length_c                   14.6439(6)
_cell_measurement_reflns_used    4235
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.2827
_cell_measurement_theta_min      2.9401
_cell_volume                     971.49(8)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics
'ORTEP-3 for Windows version 2.02 (Farrugia, 2008)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4933
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9021
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.571
_exptl_absorpt_correction_T_max  0.9347
_exptl_absorpt_correction_T_min  0.8253
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2011)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             454
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4450
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0441P)^2^+0.5508P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.1068
_reflns_number_gt                3586
_reflns_number_total             4450
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic500766t_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 4340454--4340458.cif.'
_cod_original_cell_volume        971.49(7)
_cod_database_code               4340455