Norfloxacinium nitrate
Rasulov, Abdusamat; Torambetov, Batirbay; Alimnazarov, Bekmurod; Kadirova, Shakhnoza; Suyunov, Jabbor; Nazarov, Yusufjon; Ashurov, Jamshid; IUCrData 9 (2024) x240813–; doi:10.1107/S2414314624008137

data_1572440
_publ_section_title
;
 Norfloxacinium nitrate
;
_journal_coeditor_code           HB4480
_journal_issue                   8
_journal_name_full               IUCrData
_journal_page_first              x240813
_journal_paper_doi               10.1107/S2414314624008137
_journal_volume                  9
_journal_year                    2024
_chemical_formula_iupac          'C16 H19 F N3 O3 +, N O3 -'
_chemical_formula_moiety         'C16 H19 F N3 O3 +, N O3 -'
_chemical_formula_sum            'C16 H19 F N4 O6'
_chemical_formula_weight         382.35
_chemical_name_common
;
Norfloxacinium nitrate
;
_chemical_name_systematic
;
4-(3-Carboxy-1-ethyl-6-fluoro-4-oxo-1,4-dihydroquinolin-7-yl)piperazin-1-ium
nitrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_cell_angle_alpha                90
_cell_angle_beta                 93.1360(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.62410(10)
_cell_length_b                   19.1629(3)
_cell_length_c                   12.6062(2)
_cell_measurement_reflns_used    6698
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.2260
_cell_measurement_theta_min      4.1860
_cell_volume                     1597.80(4)
_computing_cell_refinement
;
CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)
;
_computing_data_collection
;
CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)
;
_computing_data_reduction
;
CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2018/2</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2019/3</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15217
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.361
_diffrn_reflns_theta_min         4.202
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.118
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2020)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.400
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3087
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0705P)^2^+0.3570P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1262
_reflns_number_gt                2593
_reflns_number_total             3087
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4480.cif
_cod_data_source_block           I
_cod_database_code               1572440
_shelx_hkl_checksum              8261
_shelx_res_checksum              98172