Redetermination and invariom refinement of 1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-4-ium-1-yl)-1,4-dihydroquinoline-3-carboxylate hexahydrate at 120 K
Fabbiani, Francesca P. A.; Dittrich, Birger; Acta Crystallographica Section E 64 (2008) o2354–o2355; doi:10.1107/S1600536808037409

data_2220081
_publ_section_title
;Redetermination and invariom refinement of
 1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-4-ium-1-yl)-1,4-dihydroquinoline-3-carboxylate
 hexahydrate at 120 K
;
_journal_coeditor_code           BI2314
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2354
_journal_page_last               o2355
_journal_paper_doi               10.1107/S1600536808037409
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C17 H18 F N3 O3, 6H2 O'
_chemical_formula_moiety         'C17 H18 F N3 O3, 6(H2 O)'
_chemical_formula_sum            'C17 H30 F N3 O9'
_chemical_formula_weight         439.44
_chemical_name_systematic
;
1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-4-ium-1-yl)-1,4-dihydroquinoline-
3-carboxylate hexahydrate
;
_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   difmap
_atom_sites_solution_primary     none
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                94.227(2)
_cell_angle_beta                 100.206(2)
_cell_angle_gamma                91.327(2)
_cell_formula_units_Z            2.0
_cell_length_a                   9.5079(3)
_cell_length_b                   9.9437(3)
_cell_length_c                   11.0391(3)
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    120
_cell_measurement_theta_max      35.837
_cell_measurement_theta_min      2.61
_cell_volume                     1023.67(5)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material
;
XDCIF (Korits\'anszky <i>et al.</i>,  2003) and publCIF (Westrip,
2008)
;
_computing_structure_refinement
;
CRYSTALS (Betteridge <i>et al.</i>,  2003) and XD (Korits\'anszky <i>et
al.</i>,  2003)
;
_computing_structure_solution
'from known coordinates (Turel <i>et al.</i>, 1997)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Mo microsource'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            35927
_diffrn_reflns_theta_full        32.153
_diffrn_reflns_theta_max         33.14
_diffrn_reflns_theta_min         2.055
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.0889
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         6705
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0241
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'calc w1 = 1/[s^2^(Fo)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0315
_reflns_number_gt                6705
_reflns_number_total             7766
_reflns_threshold_expression     F>3\s(F)
_cod_data_source_file            bi2314.cif
_cod_data_source_block           I
_cod_original_cell_volume        1023.66(6)
_cod_original_formula_sum        'C17 H30 F1 N3 O9'
_cod_database_code               2220081
_cod_database_fobs_code          2220081