Intermolecular interactions, disorder and twinning in ciprofloxacin‒2,2-difluoroethanol (2/3) and ciprofloxacin‒water (3/14.5)
Fabbiani, Francesca P. A.; Arlin, Jean-Baptiste; Buth, Gernot; Dittrich, Birger; Florence, Alastair J.; Herbst-Irmer, Regine; Sowa, Heidrun; Acta Crystallographica Section C 67 (2011) o120–o124; doi:10.1107/S0108270111005488

data_2017997
_publ_section_title
;
 Intermolecular interactions, disorder and twinning in
 ciprofloxacin--2,2-difluoroethanol (2/3) and ciprofloxacin--water
 (3/14.5)
;
_journal_coeditor_code           BI3008
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o120
_journal_page_last               o124
_journal_paper_doi               10.1107/S0108270111005488
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '3C17 H18 F N3 O3 , 14.5H2 O'
_chemical_formula_moiety         '3(C17 H18 F N3 O3), 14.5(H2 O)'
_chemical_formula_sum            'C51 H83 F3 N9 O23.5'
_chemical_formula_weight         1255.26
_chemical_name_common
;
ciprofloxacin--water (3/14.5)
;
_chemical_name_systematic
;
1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-4-ium-1-yl)-1,4-dihydroquinoline-3-
carboxylate--water (3/14.5)
;
_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           SHELXL97
_cell_angle_alpha                115.755(7)
_cell_angle_beta                 103.610(7)
_cell_angle_gamma                102.325(5)
_cell_formula_units_Z            2
_cell_length_a                   13.8760(12)
_cell_length_b                   15.8760(13)
_cell_length_c                   16.528(2)
_cell_measurement_reflns_used    6396
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.4
_cell_measurement_theta_min      2.4
_cell_volume                     2972.8(6)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
;
ORTEP3 for Windows (Burnett & Johnson, 1996)
and Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008<i>b</i>)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008<i>b</i>)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            55842
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_T_max  0.43
_exptl_absorpt_correction_T_min  0.40
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008<i>a</i>)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1334
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.416
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     907
_refine_ls_number_reflns         12150
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0425
_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^)+(0.0595P)^2^+1.7881P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1221
_reflns_number_gt                9655
_reflns_number_total             12150
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi3008.cif
_cod_data_source_block           II
_cod_original_cell_volume        2972.8(5)
_cod_original_formula_sum        'C51 H83 F3 N9 O23.50'
_cod_database_code               2017997
_cod_database_fobs_code          2017997