Enrofloxacin hydrochloride dihydrate
Miranda-Calderón, Jorge E.; Gutiérrez, Lilia; Flores-Alamo, Marcos; García-Gutiérrez, Ponciano; Sumano, Héctor; Acta Crystallographica Section E 70 (2014) o468–o469; doi:10.1107/S1600536814006059

data_2239197
_publ_section_title
;
 Enrofloxacin hydrochloride dihydrate
;
_journal_coeditor_code           IS5348
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o468
_journal_page_last               o469
_journal_paper_doi               10.1107/S1600536814006059
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C19 H23 F N3 O3 +, Cl -, 2H2 O'
_chemical_formula_moiety         'C19 H23 F N3 O3 +, Cl -, 2(H2 O)'
_chemical_formula_sum            'C19 H27 Cl F N3 O5'
_chemical_formula_weight         431.88
_chemical_name_systematic
'4-(3-Carboxy-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinolin-7-yl)-1-ethylpiperazin-1-ium chloride dihydrate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 91.407(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.1874(3)
_cell_length_b                   21.1475(8)
_cell_length_c                   26.5106(10)
_cell_measurement_reflns_used    3358
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      29.2139
_cell_measurement_theta_min      3.3342
_cell_volume                     4028.3(3)
_computing_cell_refinement
;
<i>CrysAlis PRO</i> (Agilent, 2012)
;
_computing_data_collection
;
<i>CrysAlis PRO</i> (Agilent, 2012)
;
_computing_data_reduction
;
<i>CrysAlis RED</i> (Agilent, 2012)
;
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.851
_diffrn_measurement_device_type  'Agilent Xcalibur (Atlas, Gemini)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            18668
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.214
_diffrn_reflns_theta_min         3.334
_exptl_absorpt_coefficient_mu    0.236
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.939
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(<i>CrysAlis RED</i>; Agilent, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_description       lamina
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.467
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.035
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.286
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         9291
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.111
_refine_ls_R_factor_gt           0.0581
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0459P)^2^+0.4843P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1319
_reflns_number_gt                5799
_reflns_number_total             9291
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is5348sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2239197
_cod_database_fobs_code          2239197