Moxifloxacinium chloride monohydrate
Qian, Jing-Jing; Gu, Jian-Ming; Shen, Jin; Hu, Xiu-Rong; Wu, Su-Xiang; Acta Crystallographica Section E 67 (2011) o2773–o2774; doi:10.1107/S160053681103707X

data_2232110
_publ_section_title
;
 Moxifloxacinium chloride monohydrate
;
_journal_coeditor_code           XU5322
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2773
_journal_page_last               o2774
_journal_paper_doi               10.1107/S160053681103707X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C21 H25 F N3 O4 +, Cl -, H2 O'
_chemical_formula_moiety         'C21 H25 F N3 O4 +, Cl -, H2 O'
_chemical_formula_sum            'C21 H27 Cl F N3 O5'
_chemical_formula_weight         455.91
_chemical_name_systematic
;
7-[(1<i>S</i>,6<i>S</i>)-8-aza-2-azoniabicyclo[4.3.0]non-8-yl]-1-cyclopropyl-6-
fluoro-8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid chloride
monohydrate
;
_space_group_IT_number           1
_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                91.7293(14)
_cell_angle_beta                 91.1313(13)
_cell_angle_gamma                100.8823(13)
_cell_formula_units_Z            2
_cell_length_a                   6.7280(3)
_cell_length_b                   10.6406(5)
_cell_length_c                   15.3127(7)
_cell_measurement_reflns_used    8287
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.1
_cell_volume                     1075.67(9)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 2006)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 2006)'
_computing_data_reduction        'CrystalStructure (Rigaku, 2007)'
_computing_molecular_graphics    'ORTEP-3 for windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.0(10)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID/ZJUG'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rolling anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10677
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    0.225
_exptl_absorpt_correction_T_max  0.9522
_exptl_absorpt_correction_T_min  0.8978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.287
_refine_ls_abs_structure_details 'Flack (1983), 3107 Friedel pairs'
_refine_ls_abs_structure_Flack   0.00(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         8038
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0483P)^2^+0.3081P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.1177
_reflns_number_gt                5933
_reflns_number_total             8038
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5322.cif
_cod_data_source_block           I
_cod_database_code               2232110
_cod_database_fobs_code          2232110