Extending the family of quinolone antibacterials to new copper derivatives: self-assembly, structural and topological features, catalytic and biological activity
Xerras, Panagiotis; Bacharidou, Anna-Maria; Kalogiannis, Stavros; Perdih, Franc; Kirillova, Marina V.; Kirillov, Alexander M.; Turel, Iztok; Psomas, George; New Journal of Chemistry 42 (2018) 19644–; doi:10.1039/C8NJ05338C

data_7057888
_publ_section_title
;
 Extending the family of quinolone antibacterials to new copper
 derivatives: self-assembly, structural and topological features,
 catalytic and biological activity
;
_journal_issue                   24
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19644
_journal_paper_doi               10.1039/C8NJ05338C
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C27 H28 Cl Cu F N6 O3, 2(H2 O)'
_chemical_formula_sum            'C27 H32 Cl Cu F N6 O5'
_chemical_formula_weight         638.58
_chemical_name_common
;
chlorido-(pefloxacinato-O,O')-(di(2-pyridyl)amine-N,N')-copper(II)-dihydrate
;
_chemical_name_systematic
chlorido-(1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-quinoline-3-carboxylato-O,O')-(di(2-pyridyl)amine-N,N')-copper(II)-dihydrate
_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_creation_method           SHELXL-97
_audit_update_record
;
2018-05-23 deposited with the CCDC.
2018-11-02 downloaded from the CCDC.
;
_cell_angle_alpha                99.797(3)
_cell_angle_beta                 91.722(2)
_cell_angle_gamma                92.749(3)
_cell_formula_units_Z            2
_cell_length_a                   8.0898(3)
_cell_length_b                   11.8193(4)
_cell_length_c                   15.4407(5)
_cell_measurement_reflns_used    6053
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2450
_cell_measurement_theta_min      3.2610
_cell_volume                     1452.07(9)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4933
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14012
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.81
_exptl_absorpt_coefficient_mu    0.898
_exptl_absorpt_correction_T_max  0.8408
_exptl_absorpt_correction_T_min  0.6148
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2011)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             662
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         6654
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0393
_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^)+(0.0452P)^2^+0.5067P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1070
_reflns_number_gt                5217
_reflns_number_total             6654
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c8nj05338c2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7057888--7057890.cif.'
_cod_database_code               7057888