α-<small>D</small>,<small>L</small>-Sorbose
Taguchi, Hiroaki; Sogo, Kouta; Ishii, Tomohiko; Yoshihara, Akihide; Fukada, Kazuhiro; IUCrData 3 (2018) x180114–; doi:10.1107/S2414314618001141

data_1548840
_publ_section_title
;
 \a-<small>D</small>,<small>L</small>-Sorbose
;
_journal_coeditor_code           IS4024
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x180114
_journal_paper_doi               10.1107/S2414314618001141
_journal_volume                  3
_journal_year                    2018
_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_systematic
;
\a-<i>D</i>,<i>L</i>-Sorbose
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 108.3472(12)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   12.8152(3)
_cell_length_b                   6.29489(13)
_cell_length_c                   18.9482(4)
_cell_measurement_reflns_used    15393
_cell_measurement_temperature    296
_cell_measurement_theta_max      68.28
_cell_measurement_theta_min      3.63
_cell_volume                     1450.85(6)
_computing_cell_refinement
;
RAPID-AUTO (Rigaku, 2009)
;
_computing_data_collection
;
RAPID-AUTO (Rigaku, 2009)
;
_computing_data_reduction
;
RAPID-AUTO (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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0514
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24139
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.252
_diffrn_reflns_theta_min         4.918
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.313
_exptl_absorpt_correction_T_max  0.877
_exptl_absorpt_correction_T_min  0.728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Rigaku, 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             768.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.57
_refine_diff_density_min         -0.29
_refine_ls_extinction_coef       0.0027(4)
_refine_ls_extinction_method
;
SHELXL2013 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     228
_refine_ls_number_reflns         2658
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0550P)^2^+0.7784P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1203
_reflns_number_gt                2161
_reflns_number_total             2658
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            is4024sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1450.86(6)
_cod_database_code               1548840
_cod_database_fobs_code          1548840