1-Deoxy-1-fluoro-<small>L</small>-galactitol
Jenkinson, Sarah F.; Best, Daniel; Izumori, Ken; Wilson, Francis X.; Weymouth-Wilson, Alexander C.; Fleet, George W. J.; Thompson, Amber L.; Acta Crystallographica Section E 66 (2010) o1330–; doi:10.1107/S1600536810016624

data_2226214
_publ_section_title
;
 1-Deoxy-1-fluoro-<small>L</small>-galactitol
;
_journal_coeditor_code           LH5036
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1330
_journal_paper_doi               10.1107/S1600536810016624
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C6 H13 F1 O5'
_chemical_formula_moiety         'C6 H13 F1 O5'
_chemical_formula_sum            'C6 H13 F O5'
_chemical_formula_weight         184.16
_chemical_name_common
;
6-deoxy-6-fluoro-D-galactitol and
(2<i>S</i>,3<i>R</i>,4<i>R</i>,5<i>S</i>)-6-fluorohexane-1,2,3,4,5-pentaol
;
_chemical_name_systematic
;
1-Deoxy-1-fluoro-L-galactitol
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 103.233(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.7968(3)
_cell_length_b                   8.5957(5)
_cell_length_c                   9.8194(7)
_cell_measurement_reflns_used    828
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     394.12(4)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin <i>et al.</i>,  1996)'
_computing_publication_material  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3069
_diffrn_reflns_theta_full        26.959
_diffrn_reflns_theta_max         27.509
_diffrn_reflns_theta_min         5.201
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.148
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO/SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             196
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9895
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         947
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.000109
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + ( 0.04P)^2^ + 0.16P], where P=[max(Fo^2^,0) + 2Fc^2^]/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0949
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0949
_reflns_number_gt                788
_reflns_number_total             947
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5036.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 1 21 1 '
_cod_original_formula_sum        'C6 H13 F1 O5'
_cod_database_code               2226214
_cod_database_fobs_code          2226214