Crystal structure of β-<small>D</small>,<small>L</small>-fructose
Ishii, Tomohiko; Senoo, Tatsuya; Yoshihara, Akihide; Fukada, Kazuhiro; Sakane, Genta; Acta Crystallographica Section E 71 (2015) o719–o720; doi:10.1107/S2056989015016503

data_2241090
_publ_section_title
;
 Crystal structure of \b-<small>D</small>,<small>L</small>-fructose
;
_journal_coeditor_code           IS5416
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o719
_journal_page_last               o720
_journal_paper_doi               10.1107/S2056989015016503
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C6 H12 O6'
_chemical_formula_moiety         'C6 H12 O6'
_chemical_formula_sum            'C6 H12 O6'
_chemical_formula_weight         180.16
_chemical_name_common
;
\b-<i>D,L</i>-fructose
;
_chemical_name_systematic
;
1,3,4,5,6-Pentahydroxyhexan-2-one
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_cell_angle_alpha                69.120(2)
_cell_angle_beta                 83.907(2)
_cell_angle_gamma                78.381(2)
_cell_formula_units_Z            2
_cell_length_a                   5.43124(19)
_cell_length_b                   7.2727(3)
_cell_length_c                   10.1342(4)
_cell_measurement_reflns_used    4534
_cell_measurement_temperature    296
_cell_measurement_theta_max      68.35
_cell_measurement_theta_min      4.67
_cell_volume                     366.09(3)
_computing_cell_refinement
;
<i>RAPID-AUTO</i> (Rigaku, 2009)
;
_computing_data_collection
;
<i>RAPID-AUTO</i> (Rigaku, 2009)
;
_computing_data_reduction
;
<i>RAPID-AUTO</i> (Rigaku, 2009)
;
_computing_molecular_graphics
;
CrystalStructure (Rigaku, 2014)
;
_computing_publication_material
;
CrystalStructure (Rigaku, 2014)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR2011 (Burla <i>et al.</i>,  2012)
;
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0787
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6710
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.236
_diffrn_reflns_theta_min         4.673
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.301
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_correction_T_min  0.729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Rigaku, 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             192.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.23
_refine_ls_extinction_coef       0.125(6)
_refine_ls_extinction_method
;
SHELXL2013 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     115
_refine_ls_number_reflns         1329
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0374P)^2^+0.1404P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.0950
_reflns_number_gt                1211
_reflns_number_total             1329
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            is5416sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        366.09(2)
_cod_database_code               2241090
_cod_database_fobs_code          2241090
_shelx_hkl_checksum              90860
_shelx_res_checksum              88357