First Ruthenium Organometallic Complex of Antibacterial Agent Ofloxacin. Crystal Structure and Interactions with DNA
Iztok Turel; Jakob Kljun; Franc Perdih; Elena Morozova; Vladimir Bakulev; Nina Kasyanenko; Jo Ann W. Byl; Neil Osheroff; Inorganic Chemistry 49 (2010) 10750–10752; doi:10.1021/ic101355d

data_4317147
_publ_contact_author_address
;
Faculty of Chemistry and Chemical Technology
University of Ljubljana
A\<sker\<ceva 5, P. O. Box 537
1000 Ljubljana
Slovenia
;
_publ_contact_author_email       iztok.turel@fkkt.uni-lj.si
_publ_contact_author_name        'Iztok Turel'
_publ_section_title
;
 First Ruthenium Organometallic Complex of Antibacterial Agent Ofloxacin.
 Crystal Structure and Interactions with DNA
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10750
_journal_page_last               10752
_journal_paper_doi               10.1021/ic101355d
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C28 H33 Cl F N3 O4 Ru, 2.8 (H2 O)'
_chemical_formula_sum            'C28 H38.6 Cl F N3 O6.8 Ru'
_chemical_formula_weight         681.54
_chemical_name_common
;
(p-cymene)-chlorido-(ofloxacinato)-ruthenium 2.8 hydrate
;
_chemical_name_systematic
;
(p-cymene)-chlorido-((RS)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo
-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylato)
-ruthenium 2.8 hydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.1326(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.6662(3)
_cell_length_b                   20.8233(3)
_cell_length_c                   11.9268(2)
_cell_measurement_reflns_used    6910
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.55
_cell_volume                     6101.42(15)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Reference Manual (Nonius, 1998)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 0.055
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0200
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12984
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.29
_exptl_absorpt_coefficient_mu    0.655
_exptl_absorpt_correction_T_max  0.7796
_exptl_absorpt_correction_T_min  0.6946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            orange-brown
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2816
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.920
_refine_diff_density_min         -1.010
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         6945
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0390
_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^)+(0.0314P)^2^+22.1934P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.0963
_reflns_number_gt                5895
_reflns_number_total             6945
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic101355d_si_002.cif
_cod_data_source_block           1
_cod_original_formula_sum        'C28 H38.60 Cl F N3 O6.80 Ru'
_cod_database_code               4317147