Enoxacin hydroiodide
Liang-Cai Yu; Hong Liang; Chun-Shan Zhou; Zhen-Feng Chen; Yong Zhang; Acta Crystallographica Section E 60 (2004) o1051–o1053; doi:10.1107/S1600536804011948

data_2203842
_publ_section_title
;
 Enoxacin hydroiodide
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1051
_journal_page_last               o1053
_journal_paper_doi               10.1107/S1600536804011948
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C15 H18 F N4 O3 +, I -'
_chemical_formula_moiety         'C15 H18 F N4 O3 +, I -'
_chemical_formula_sum            'C15 H18 F I N4 O3'
_chemical_formula_weight         448.23
_chemical_name_common            'Enoxacin hydroiodide'
_space_group_IT_number           2
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                82.783(11)
_cell_angle_beta                 79.961(11)
_cell_angle_gamma                85.934(12)
_cell_formula_units_Z            2
_cell_length_a                   6.9831(17)
_cell_length_b                   10.235(3)
_cell_length_c                   11.931(3)
_cell_measurement_reflns_used    3760
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     832.0(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrsytalClear (Rigaku, 1999)'
_computing_data_reduction
'CrystalStructure (Rigaku and Rigaku/MSC, 2000)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1994)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_av_sigmaI/netI    0.044
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9442
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.2
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.96
_exptl_absorpt_correction_T_max  0.875
_exptl_absorpt_correction_T_min  0.696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.638
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.18
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3753
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.18
_refine_ls_R_factor_all          0.053
_refine_ls_R_factor_gt           0.042
_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^)+(0.0167P)^2^+1.7702P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.075
_refine_ls_wR_factor_ref         0.078
_reflns_number_gt                3401
_reflns_number_total             3753
_reflns_threshold_expression     I>2\s(I)'
_cod_data_source_file            ya6206.cif
_cod_data_source_block           I
_cod_database_code               2203842
_cod_database_fobs_code          2203842