Zinc(II) complexes with the quinolone antibacterial drug flumequine: structure, DNA- and albumin-binding
Tarushi, Alketa; Kljun, Jakob; Turel, Iztok; Pantazaki, Anastasia A.; Psomas, George; Kessissoglou, Dimitris P.; New Journal of Chemistry 37 (2013) 342–; doi:10.1039/c2nj40798a

data_7053004
_publ_section_title
;
 Zinc(II) complexes with the quinolone antibacterial drug flumequine:
 structure, DNA- and albumin-binding
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              342
_journal_paper_doi               10.1039/c2nj40798a
_journal_volume                  37
_journal_year                    2013
_chemical_formula_moiety         'C38 H30 F2 N4 O6 Zn, 2(H2 O)'
_chemical_formula_sum            'C38 H34 F2 N4 O8 Zn'
_chemical_formula_weight         778.06
_chemical_name_common
;
[(2,2'bipyridine)di(flumequinato-\k^2^O,O)zinc(II)] dihydrate
;
_chemical_name_systematic
'[(2,2'bipyridine)di(9-fluoro-5-methyl-1-oxo-1,5,6,7-tetrahydropyrido[3,2,1-ij]quinoline-2-carboxylato-\k^2^O,O)zinc(II)] dihydrate'
_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                77.882(2)
_cell_angle_beta                 79.291(2)
_cell_angle_gamma                83.454(2)
_cell_formula_units_Z            2
_cell_length_a                   9.1543(3)
_cell_length_b                   9.4031(3)
_cell_length_c                   20.9383(7)
_cell_measurement_reflns_used    6690
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      0.41
_cell_volume                     1726.21(10)
_computing_cell_refinement       'DENZO-SMN (Otwinovski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius, 2000)'
_computing_data_reduction        'DENZO-SMN (Otwinovski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type
;
Nonius KappaCCD area-detector diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0793
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            13805
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.46
_exptl_absorpt_coefficient_mu    0.783
_exptl_absorpt_correction_T_max  0.9400
_exptl_absorpt_correction_T_min  0.9050
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         7780
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0242P)^2^+1.5199P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.1063
_reflns_number_gt                5175
_reflns_number_total             7780
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2nj40798a.txt
_cod_data_source_block           k1725
_cod_database_code               7053004