Enrofloxacinium oxalate
Yamuna, Thammarse S.; Kaur, Manpreet; Anderson, Brian J.; Jasinski, Jerry P.; Yathirajan, H. S.; Acta Crystallographica Section E 70 (2014) o200–o201; doi:10.1107/S1600536814001421

data_2239084
_publ_section_title
;
 Enrofloxacinium oxalate
;
_journal_coeditor_code           HG5378
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o200
_journal_page_last               o201
_journal_paper_doi               10.1107/S1600536814001421
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '2C19 H23 F N3 O3 +, C2 O4 2-'
_chemical_formula_moiety         '2(C19 H23 F N3 O3 +), C2 O4 2-'
_chemical_formula_sum            'C40 H46 F2 N6 O10'
_chemical_formula_weight         808.83
_chemical_name_common
;
Enrofloxacinium oxalate
;
_chemical_name_systematic
'Bis-[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinolin-7-yl)-1-ethylpiperazin-1-ium] oxalate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_cell_angle_alpha                68.987(5)
_cell_angle_beta                 84.740(4)
_cell_angle_gamma                73.093(5)
_cell_formula_units_Z            2
_cell_length_a                   9.8552(5)
_cell_length_b                   13.3056(8)
_cell_length_c                   15.6124(8)
_cell_measurement_reflns_used    4206
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72.4604
_cell_measurement_theta_min      3.7011
_cell_volume                     1828.32(19)
_computing_cell_refinement       'CrysAlisPro (Agilent, 2012)'
_computing_data_collection       'CrysAlisPro (Agilent, 2012)'
_computing_data_reduction        'CrysAlisRed (Agilent, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material  'Olex2 (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2008)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0416
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Agilent Xcalibur (Eos, Gemini)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11885
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.611
_diffrn_reflns_theta_min         3.704
_exptl_absorpt_coefficient_mu    0.952
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro and CrysAlisRed; Agilent, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_description       irregular
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.675
_refine_diff_density_min         -0.276
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         7017
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0686P)^2^+1.1302P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1447
_reflns_number_gt                5641
_reflns_number_total             7017
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hg5378sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1828.31(19)
_cod_database_code               2239084
_cod_database_fobs_code          2239084
_shelx_hkl_checksum              9786
_shelx_res_checksum              17146