Moxifloxacinium chloride–water–methanol (2/1/1), a novel antibacterial agent
Krishnan Ravikumar; Balasubramanian Sridhar; Acta Crystallographica Section C 62 (2006) o478–o482; doi:10.1107/S0108270106022256

data_2015507
_publ_section_title
;
 Moxifloxacinium chloride--water--methanol (2/1/1), a novel
 antibacterial agent
;
_journal_coeditor_code           LN3009
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o478
_journal_page_last               o482
_journal_paper_doi               10.1107/S0108270106022256
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C21 H25 F N3 O4 +, Cl -, 0.5H2 O, 0.5C H4 O'
_chemical_formula_moiety         'C21 H25 F N3 O4 +, Cl -, 0.5H2 O, 0.5C H4 O'
_chemical_formula_sum            'C21.5 H28 Cl F N3 O5'
_chemical_formula_weight         462.92
_chemical_name_common            'Moxifloxacin hydrochloride'
_chemical_name_systematic
;7-[(S,S)-8-azonia-2-azabicylo[4.3.0]non-8-yl]-1-cyclopropyl-6-fluoro-8-methoxy-
4-oxo-1,4-dihydro-3-quinoline-3-carboxylic
 acid chloride--water--methanol
(2/1/1)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.007(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.828(2)
_cell_length_b                   20.929(6)
_cell_length_c                   15.357(5)
_cell_measurement_reflns_used    4075
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      24.37
_cell_measurement_theta_min      2.35
_cell_volume                     2193.2(11)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'SHELXTL/PC (Sheldrick, 1990) and MERCURY (Macrae <i>et al.</i>,  2006)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\w 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  0.0764
_diffrn_reflns_av_sigmaI/netI    0.0931
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19500
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.65
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.222
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.236
_refine_ls_abs_structure_details
'Flack & Bernardinelli (2000), 3643 Friedel pairs'
_refine_ls_abs_structure_Flack   0.12(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.896
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         7616
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.896
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0384P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.1043
_reflns_number_gt                5008
_reflns_number_total             7616
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ln3009.cif
_cod_data_source_block           I
_cod_original_cell_volume        2193.4(11)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C21.5 H28 Cl1 F1 N3 O5'
_cod_database_code               2015507
_cod_database_fobs_code          2015507