Co-crystals of 3-deoxy-3-fluoro-α-<small>D</small>-glucopyranose and 3-deoxy-3-fluoro-β-<small>D</small>-glucopyranose
Zhang, Wenhui; Oliver, Allen G.; Serianni, Anthony S.; Acta Crystallographica Section C 66 (2010) o557–o560; doi:10.1107/S0108270110040096

data_2017794
_publ_section_title
;
 Co-crystals of 3-deoxy-3-fluoro-\a-<small>D</small>-glucopyranose and
 3-deoxy-3-fluoro-\b-<small>D</small>-glucopyranose
;
_journal_coeditor_code           DN3151
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o557
_journal_page_last               o560
_journal_paper_doi               10.1107/S0108270110040096
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C6 H11 F O5'
_chemical_formula_moiety         'C6 H11 F O5'
_chemical_formula_sum            'C6 H11 F O5'
_chemical_formula_weight         182.15
_chemical_name_common
;
3-Deoxy-3-fluoro-D-glucose
;
_chemical_name_systematic
;
3-deoxy-3-fluoro-\b-D-glucopyranose
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   5.1249(2)
_cell_length_b                   13.7748(4)
_cell_length_c                   21.9297(6)
_cell_measurement_reflns_used    8582
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.18
_cell_measurement_theta_min      3.78
_cell_volume                     1548.12(9)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008) and POV-ray (Cason, 2003)
;
_computing_publication_material
;
XCIF (Sheldrick, 2008) and publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'combination of \w and \f'
_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  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            15073
_diffrn_reflns_theta_full        69.74
_diffrn_reflns_theta_max         69.74
_diffrn_reflns_theta_min         3.79
_exptl_absorpt_coefficient_mu    1.325
_exptl_absorpt_correction_T_max  0.9002
_exptl_absorpt_correction_T_min  0.7178
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.182
_refine_ls_abs_structure_details 'Flack (1983), 1117 Friedel pairs'
_refine_ls_abs_structure_Flack   0.05(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         2847
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0272
_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^)+(0.0374P)^2^+0.5403P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0690
_refine_ls_wR_factor_ref         0.0699
_reflns_number_gt                2755
_reflns_number_total             2847
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn3151.cif
_cod_data_source_block           I
_cod_database_code               2017794
_cod_database_fobs_code          2017794