1-Deoxy-<small>D</small>-galactitol (<small>L</small>-fucitol)
Jenkinson, Sarah F.; Booth, K. Victoria; Yoshihara, Akihide; Morimoto, Kenji; Fleet, George W. J.; Izumori, Ken; Watkin, David J.; Acta Crystallographica Section E 64 (2008) o1429–; doi:10.1107/S1600536808020345

data_2219092
_publ_section_title
;
 1-Deoxy-<small>D</small>-galactitol (<small>L</small>-fucitol)
;
_journal_coeditor_code           LH2653
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1429
_journal_paper_doi               10.1107/S1600536808020345
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C6 H14 O5'
_chemical_formula_moiety         'C6 H14 O5'
_chemical_formula_sum            'C6 H14 O5'
_chemical_formula_weight         166.17
_chemical_name_common
;
L-fucitol
;
_chemical_name_systematic
;
1-Deoxy-D-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                 92.856(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.8486(3)
_cell_length_b                   4.8827(3)
_cell_length_c                   16.8354(13)
_cell_measurement_reflns_used    844
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     398.07(5)
_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 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            2786
_diffrn_reflns_theta_full        26.595
_diffrn_reflns_theta_max         27.417
_diffrn_reflns_theta_min         5.426
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO/SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             180
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.8834
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         998
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.000240
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994; Prince, 1982)
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
 Method = Robust Weighting (Prince, 1982)
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
 A~i~ are:
 17.0 25.0 12.0 3.16
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1109
_refine_ls_wR_factor_gt          0.0914
_refine_ls_wR_factor_ref         0.1109
_reflns_number_gt                804
_reflns_number_total             998
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2653.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2219092
_cod_database_fobs_code          2219092