Pefloxacinium methanesulfonate 0.10-hydrate
Parvez, Masood; Arayne, M. Saeed; Sultana, Najma; Siddiqi, Ahsan Zamir; Acta Crystallographica Section C 56 (2000) 910–912; doi:10.1107/S0108270100004340

data_2011116
_publ_section_title
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 Pefloxacinium methanesulfonate 0.10-hydrate
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_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              910
_journal_page_last               912
_journal_paper_doi               10.1107/S0108270100004340
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C17 H21 F N3 O3 + , C H3 S O3 - , 0.10H2 O'
_chemical_formula_sum            'C18 H24.2 F N3 O6.1 S'
_chemical_formula_weight         431.26
_chemical_name_common            ' Pefloxacinium methanesulfonate 0.10 hydrate'
_chemical_name_systematic
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4-(3-Carboxy-1-ethyl-6-fluoro-1,4-dihydro-4-oxo-7-quinolyl)-1-
methylpiperazinium methanesulfonate 0.10 hydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                101.220(10)
_cell_angle_beta                 102.85(2)
_cell_angle_gamma                102.010(10)
_cell_formula_units_Z            2
_cell_length_a                   8.111(3)
_cell_length_b                   10.0130(10)
_cell_length_c                   13.277(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      10.0
_cell_volume                     994.9(5)
_computing_cell_refinement
'Enraf-Nonius CAD-4 Software. Version 5.0. (Enraf-Nonius, 1989)'
_computing_data_collection
'Enraf-Nonius CAD-4 Software. Version 5.0. (Enraf-Nonius, 1989)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1994)'
_computing_molecular_graphics
'TEXSAN (Molecular Structure Corporation, 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SAPI91 (Fan, 1991)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ' \w-2\q '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  .012
_diffrn_reflns_av_sigmaI/netI    .019
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3886
_diffrn_reflns_theta_max         68.0
_diffrn_reflns_theta_min         5.0
_diffrn_standards_decay_%        ' < 0.20 '
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.91
_exptl_absorpt_correction_T_max  .70
_exptl_absorpt_correction_T_min  .60
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
 \y-scan (3 reflections) (North et al., 1968)
;
_exptl_crystal_colour            ' colourless '
_exptl_crystal_density_diffrn    1.44
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ' prismatic '
_exptl_crystal_F_000             454
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .23
_exptl_crystal_size_min          .20
_refine_diff_density_max         .35
_refine_diff_density_min         -.41
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.10
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         3612
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.10
_refine_ls_R_factor_all          .047
_refine_ls_R_factor_gt           .040
_refine_ls_shift/su_max          .00
_refine_ls_shift/su_mean         .00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0535P)^2^+0.4415P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .111
_reflns_number_gt                3167
_reflns_number_total             3612
_reflns_threshold_expression     'I > 2.0\s(I)'
_cod_data_source_file            fr1263.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-24
;
_cod_original_cell_volume        994.9(4)
_cod_database_code               2011116
_cod_database_fobs_code          2011116