Structure, antimicrobial activity, albumin– and DNA–binding of manganese(II)–sparfloxacinato complexes
Zampakou, Marianthi; Balala, Sofia; Perdih, Franc; Kalogiannis, Stavros; Turel, Iztok; Psomas, George L.; RSC Adv.  (2015) –; doi:10.1039/C4RA11682H

data_7219244
_publ_section_title
;
 Structure, antimicrobial activity, albumin-- and DNA--binding of
 manganese(II)--sparfloxacinato complexes
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA11682H
_journal_year                    2015
_chemical_formula_moiety         'C50 H50 F4 Mn N10 O6, 4(C H4 O)'
_chemical_formula_sum            'C54 H66 F4 Mn N10 O10'
_chemical_formula_weight         1146.11
_chemical_name_common
bis(sparfloxacinato-O,O')-(1,10-phenanthroline-N,N')-manganese(II)--methanol(1/4)
_chemical_name_systematic
bis(5-amino-1-cyclopropyl-7-[(3R,5S)3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxo-quinoline-3-carboxylato-O,O')-(1,10-phenanthroline-N,N')-manganese(II)--methanol(1/4)
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-09-26 deposited with the CCDC.
2015-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.9469(5)
_cell_length_b                   16.0111(5)
_cell_length_c                   23.5378(6)
_cell_measurement_reflns_used    5390
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.4602
_cell_measurement_theta_min      2.8853
_cell_volume                     5633.0(3)
_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)'
_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  0.0515
_diffrn_reflns_av_sigmaI/netI    0.0590
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21804
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.313
_exptl_absorpt_correction_T_max  0.9969
_exptl_absorpt_correction_T_min  0.9907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2011)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2404
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         6465
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_gt           0.0535
_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^)+(0.0564P)^2^+1.2970P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1406
_reflns_number_gt                3788
_reflns_number_total             6465
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4ra11682h2.cif
_cod_data_source_block           1
_cod_database_code               7219244