Lomefloxacinium picrate
Jasinski, Jerry P.; Butcher, Ray J.; Siddegowda, M. S.; Yathirajan, H. S.; Hakim Al-arique, Q. N. M.; Acta Crystallographica Section E 67 (2011) o483–o484; doi:10.1107/S1600536811002534

data_2229046
_publ_section_title
;
 Lomefloxacinium picrate
;
_journal_coeditor_code           FL2332
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o483
_journal_page_last               o484
_journal_paper_doi               10.1107/S1600536811002534
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C17 H20 F2 N3 O3 +, C6 H2 N3 O7 -'
_chemical_formula_moiety         'C17 H20 F2 N3 O3 +, C6 H2 N3 O7 -'
_chemical_formula_sum            'C23 H22 F2 N6 O10'
_chemical_formula_weight         580.47
_chemical_name_systematic
;
(<i>RS</i>)-4-(3-carboxy-1-ethyl-6,8-difluoro-4-oxo-1,4-dihydroquinolin-7-yl)-
2-methylpiperazin-1-ium 2,4,6-trinitrophenolate
;
_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
_cell_angle_alpha                92.969(3)
_cell_angle_beta                 115.555(3)
_cell_angle_gamma                109.852(3)
_cell_formula_units_Z            2
_cell_length_a                   10.9314(4)
_cell_length_b                   11.6748(4)
_cell_length_c                   12.0530(4)
_cell_measurement_reflns_used    6216
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      73.8423
_cell_measurement_theta_min      4.6748
_cell_volume                     1269.14(9)
_computing_cell_refinement
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2007)'
_computing_data_collection
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2007)'
_computing_data_reduction
'<i>CrysAlis RED</i> (Oxford Diffraction, 2007)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Ruby Gemini'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0175
_diffrn_reflns_av_sigmaI/netI    0.0151
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8890
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         74.00
_diffrn_reflns_theta_min         4.68
_exptl_absorpt_coefficient_mu    1.128
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.588
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         5002
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0677
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0848P)^2^+0.7775P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1931
_refine_ls_wR_factor_ref         0.1975
_reflns_number_gt                4423
_reflns_number_total             5002
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl2332.cif
_cod_data_source_block           I
_cod_original_cell_volume        1269.14(8)
_cod_database_code               2229046
_cod_database_fobs_code          2229046