Cobalt(II) complexes with quinolone antimicrobial drug oxolinic acid: Structure and biological perspectives
Irgi, Eugenia; Geromichalos, Georges; Balala, Sofia; Kljun, Jakob; Kalogiannis, Stavros; Papadopoulos, Athanasios; Turel, Iztok; Psomas, George L.; RSC Adv.  (2015) –; doi:10.1039/C5RA05308K

data_7220206
_publ_section_title
;
 Cobalt(II) complexes with quinolone antimicrobial drug oxolinic acid:
 Structure and biological perspectives
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA05308K
_journal_year                    2015
_chemical_formula_moiety         'C36 H28 Co N4 O10, 3(C H4 O)'
_chemical_formula_sum            'C39 H40 Co N4 O13'
_chemical_formula_weight         831.68
_chemical_name_common
;
[(2,2'-bipyridine)di(oxolinicato-\k^2^O,O)cobalt(II)] tris methanol solvate
;
_chemical_name_systematic
;\
[(2,2'-bipyridine)di(5-ethyl-8-oxo-5,8-dihydro-[1,3]dioxolo[4,5-g]quinoline-\
7-carboxylato-\k^2^O,O)cobalt(II)] tris methanol solvate
;
_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
_audit_update_record
;
2015-03-23 deposited with the CCDC.
2015-04-13 downloaded from the CCDC.
;
_cell_angle_alpha                105.164(2)
_cell_angle_beta                 101.176(2)
_cell_angle_gamma                96.925(2)
_cell_formula_units_Z            2
_cell_length_a                   10.2466(4)
_cell_length_b                   13.8031(6)
_cell_length_c                   14.1851(5)
_cell_measurement_reflns_used    7085
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.73
_cell_measurement_theta_min      0.41
_cell_volume                     1868.36(13)
_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 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0593
_diffrn_reflns_av_sigmaI/netI    0.0861
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14274
_diffrn_reflns_theta_full        26.78
_diffrn_reflns_theta_max         26.78
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    0.534
_exptl_absorpt_correction_T_max  0.9586
_exptl_absorpt_correction_T_min  0.9387
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             866
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.534
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     521
_refine_ls_number_reflns         7832
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.1239
_refine_ls_R_factor_gt           0.0793
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1338P)^2^+1.2357P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2191
_refine_ls_wR_factor_ref         0.2462
_reflns_number_gt                5183
_reflns_number_total             7832
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c5ra05308k2.cif
_cod_data_source_block           k1908
_cod_original_cell_volume        1868.35(13)
_cod_database_code               7220206