Crystal Structure of β-D-Fructofuranosyl 4-chloro-4-deoxy-α-D-galactopyranoside
Takashi Fujimoto; Daisuke Miura; Akari Iwamoto; Tomoya Machinami; Mitsuru Tashiro; X-ray Structure Analysis Online 29 (2013) 43–44; doi:10.2116/xraystruct.29.43

data_1516772
_publ_section_title
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 Crystal Structure of \b-D-Fructofuranosyl
 4-chloro-4-deoxy-\a-D-galactopyranoside
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_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              43
_journal_page_last               44
_journal_paper_doi               10.2116/xraystruct.29.43
_journal_volume                  29
_journal_year                    2013
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C12 H23 Cl O11'
_chemical_formula_sum            'C12 H23 Cl O11'
_chemical_formula_weight         378.76
_chemical_melting_point          433.4(3)
_chemical_name_systematic
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 b-D-fructofuranosyl 4-chloro-4-deoxy-a-D-galactopyranoside
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_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
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 107.03(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   8.048(5)
_cell_length_b                   8.682(5)
_cell_length_c                   12.059(8)
_cell_measurement_reflns_used    8342
_cell_measurement_temperature    123
_cell_measurement_theta_max      30.08
_cell_measurement_theta_min      3.54
_cell_volume                     805.6(9)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9148
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.294
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.237
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             400.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.070
_refine_diff_density_min         -0.975
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  1885 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.00(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3259
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0026Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1415
_reflns_number_gt                3259
_reflns_number_total             4363
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            29_43_1.txt
_cod_data_source_block           130611_miura
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '160.0-160.5 deg C' was changed to
'433.4(3)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
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_cod_original_cell_volume        805.6(8)
_cod_database_code               1516772