Low-dimensional compounds containing bioactive ligands. XXII. First crystal structure, cytotoxic activity and DNA and HSA binding of a zirconium(IV) complex with 8-hydroxyquinoline-2-carboxylic acid.
Harmošová, Michaela; Vilková, Mária; Kello, Martin; Smolko, Lukáš; Samol'ová, Erika; Šebová, Dominika; Potočňák, Ivan; Acta crystallographica. Section C, Structural chemistry 79 (2023) –; doi:10.1107/S2053229623005971

data_2312156
_publ_section_title
;
 Low-dimensional compounds containing bioactive ligands. XXII. First
 crystal structure, cytotoxic activity and DNA and HSA binding of a
 zirconium(IV) complex with 8-hydroxyquinoline-2-carboxylic acid.
;
_journal_coeditor_code           DG3041
_journal_issue                   8
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S2053229623005971
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          '[Zr (C10 H5 N1 O3)2 (H2 O1)2], 2C3 H7 N O'
_chemical_formula_moiety         'C20 H14 N2 O8 Zr, 2(C3 H7 N O)'
_chemical_formula_sum            'C26 H28 N4 O10 Zr'
_chemical_formula_weight         647.74
_chemical_name_systematic
'Diaquabis(8-hydroxyquinoline-2-carboxylato-\k^3^<i>N</i>,<i>O</i>^2^,<i>O</i>^8^)zirconium(IV) dimethylformamide disolvate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 113.2250(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.3873(5)
_cell_length_b                   9.0517(4)
_cell_length_c                   14.4136(7)
_cell_measurement_reflns_used    7970
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.379
_cell_measurement_theta_min      2.250
_cell_volume                     1365.28(11)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2014)
;
_computing_publication_material
;
SHELXL2018 (Sheldrick, 2015<i>b</i>) and PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015<i>b</i>) in WinGX (Farrugia, 2012)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII TXS Artemis'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13542
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.401
_diffrn_reflns_theta_min         1.947
_diffrn_source                   'Micro Focus Rotating Anode'
_exptl_absorpt_coefficient_mu    0.467
_exptl_absorpt_correction_T_max  0.6465
_exptl_absorpt_correction_T_min  0.6194
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.243
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2802
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0220
_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^)+(0.0220P)^2^+0.9586P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0533
_refine_ls_wR_factor_ref         0.0554
_reflns_number_gt                2554
_reflns_number_total             2802
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dg3041sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               2312156
_shelx_estimated_absorpt_t_min   0.921
_shelx_estimated_absorpt_t_max   0.933
_shelx_hkl_checksum              4585
_shelx_res_checksum              25029
_cod_database_fobs_code 2312156