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_2017996
_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          '2C17 H18 F N3 O3 , 3C2 H4 F2 O'
_chemical_formula_moiety         '2(C17 H18 F N3 O3), 3(C2 H4 F2 O)'
_chemical_formula_sum            'C40 H48 F8 N6 O9'
_chemical_formula_weight         908.84
_chemical_name_common
;
ciprofloxacin--2,2-difluoroethanol (2/3)
;
_chemical_name_systematic
;
1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-4-ium-1-yl)-1,4-dihydroquinoline-3-
carboxylate--2,2-difluoroethanol (2/3)
;
_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                105.6488(18)
_cell_angle_beta                 90.352(2)
_cell_angle_gamma                93.364(2)
_cell_formula_units_Z            2
_cell_length_a                   10.9848(4)
_cell_length_b                   13.9800(4)
_cell_length_c                   13.9802(4)
_cell_measurement_reflns_used    9991
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      24.6
_cell_measurement_theta_min      2.3
_cell_volume                     2063.22(11)
_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      120(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7000
_diffrn_reflns_av_R_equivalents  0.08
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            51821
_diffrn_reflns_theta_full        24.64
_diffrn_reflns_theta_max         24.64
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.127
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(TWINABS; Sheldrick, 2008<i>a</i>)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.461
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         7072
_refine_ls_number_restraints     522
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0681
_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^)+(0.0922P)^2^+1.8862P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1907
_refine_ls_wR_factor_ref         0.2019
_reflns_number_gt                5962
_reflns_number_total             7072
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi3008.cif
_cod_data_source_block           I
_cod_database_code               2017996
_cod_database_fobs_code          2017996