Co-crystal of nadifloxacin with oxalic acid.
Karthammaiah, Geethanjali N.; Rao Amaraneni, Sreenivasa; Solomon, Anand K.; Acta crystallographica. Section E, Crystallographic communications 79 (2023) 319–322; doi:10.1107/S2056989023002244

data_2244230
_publ_section_title
;
 Co-crystal of nadifloxacin with oxalic acid.
;
_journal_coeditor_code           MW2196
_journal_issue                   'Pt 4'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              319
_journal_page_last               322
_journal_paper_doi               10.1107/S2056989023002244
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'C19 H21 F N2 O4, 0.5C2 H2 O4'
_chemical_formula_moiety         'C19 H21 F N2 O4, 0.5(C2 H2 O4)'
_chemical_formula_sum            'C20 H22 F N2 O6'
_chemical_formula_weight         405.39
_chemical_name_common
;
Nadifloxacin--oxalic acid (2/1)
;
_chemical_name_systematic
'9-Fluoro-8-(4-hydroxypiperidin-1-yl)-5-methyl-1-oxo-6,7-dihydro-1<i>H</i>,5<i>H</i>-pyrido[3,2,1-<i>ij</i>]quinoline-2-carboxylic acid--oxalic acid (2/1)'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                100.099(2)
_cell_angle_beta                 97.556(2)
_cell_angle_gamma                109.858(2)
_cell_formula_units_Z            2
_cell_length_a                   8.8187(4)
_cell_length_b                   9.6963(4)
_cell_length_c                   12.3804(6)
_cell_measurement_reflns_used    9915
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      30.46
_cell_measurement_theta_min      3.17
_cell_volume                     959.16(8)
_computing_cell_refinement
;
APEX3/SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT/XPREP (Bruker, 2016)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae et al., <i>et
al.</i>,
2020)
;
_computing_publication_material
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Bruker D8 VENTURE diffractometer with PHOTON II detector'
_diffrn_measurement_method       '\w and \f scan'
_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  0.0661
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            40338
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         2.510
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_description       block
_exptl_crystal_F_000             426
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.054
_refine_diff_density_max         0.816
_refine_diff_density_min         -0.365
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         3753
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0623
_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^)+(0.1129P)^2^+0.4888P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1845
_refine_ls_wR_factor_ref         0.2036
_reflns_number_gt                2936
_reflns_number_total             3753
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            mw2196sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2244230.cif.'
_cod_database_code               2244230
_cod_database_fobs_code          2244230
_shelx_estimated_absorpt_t_min   0.975
_shelx_estimated_absorpt_t_max   0.994
_shelx_hkl_checksum              40337
_shelx_res_checksum              42334