Structure and biological perspectives of metal complexes of flumequine
Tsitsa, Ifigenia; Tarushi, Alketa; Doukoume, Panagiota; Perdih, Franc; de Almeida, Andreia; Papadopoulos, Athanasios; Kalogiannis, Stavros; Casini, Angela; Turel, Iztok; Psomas, George L.; RSC Adv.  (2016) –; doi:10.1039/C5RA25776J

data_7224116
_publ_section_title
;
 Structure and biological perspectives of metal complexes of flumequine
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA25776J
_journal_year                    2016
_chemical_formula_moiety         'C40 H30 Co F2 N4 O6, 1.6(C H4 O), 0.4(H2O)'
_chemical_formula_sum            'C41.6 H37.2 Co F2 N4 O8'
_chemical_formula_weight         818.08
_chemical_name_common
;
(1,10-phenanthroline)-bis(flumequinato)-cobalt(II)--methanol--water(1/1.6/0.4)
;
_chemical_name_systematic
(1,10-phenanthroline)-bis(7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylato)-cobalt(II)--methanol--water(1/1.6/0.4)
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-10-09 deposited with the CCDC.
2016-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 114.920(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.4479(4)
_cell_length_b                   10.0270(3)
_cell_length_c                   18.5359(7)
_cell_measurement_reflns_used    6458
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.3692
_cell_measurement_theta_min      2.8185
_cell_volume                     1929.61(12)
_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 0.998
_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  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18417
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    0.513
_exptl_absorpt_correction_T_max  0.9505
_exptl_absorpt_correction_T_min  0.9043
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2011)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.749
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4412
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0612
_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^)+(0.1111P)^2^+0.9250P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1766
_refine_ls_wR_factor_ref         0.1887
_reflns_number_gt                3556
_reflns_number_total             4412
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c5ra25776j2.cif
_cod_data_source_block           3
_cod_original_cell_volume        1929.60(11)
_cod_original_sg_symbol_Hall     '-P 2yc '
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_original_formula_sum        'C41.60 H37.20 Co F2 N4 O8'
_cod_database_code               7224116