Octa-<i>O</i>-acetyl-β,β-thiotrehalose
Färnbäck, Magnus; Eriksson, Lars; Widmalm, Göran; Acta Crystallographica Section C 56 (2000) 700–701; doi:10.1107/S0108270100003681

data_2011021
_publ_section_title
;
 Octa-<i>O</i>-acetyl-\b,\b-thiotrehalose
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              700
_journal_page_last               701
_journal_paper_doi               10.1107/S0108270100003681
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C28 H38 O18 S'
_chemical_formula_weight         694.64
_chemical_name_systematic
;
Octa-O-acetyl \b,\b-thio-Trehalose
;
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.27(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.463(4)
_cell_length_b                   5.805(2)
_cell_length_c                   20.927(7)
_cell_measurement_reflns_used    1068
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.86
_cell_measurement_theta_min      1.98
_cell_volume                     1723.1(10)
_computing_cell_refinement       'Cell (Stoe & Cie, 1997)'
_computing_data_collection       'Expose (Stoe & Cie, 1997)'
_computing_data_reduction        'Integrate (Stoe & Cie, 1997)'
_computing_molecular_graphics    'DIAMOND (Bergerhoff, 1996)'
_computing_publication_material  'PLATON98 (Spek, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.0
_diffrn_measured_fraction_theta_full .985
_diffrn_measured_fraction_theta_max .985
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .1034
_diffrn_reflns_av_sigmaI/netI    .1803
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13406
_diffrn_reflns_theta_full        25.86
_diffrn_reflns_theta_max         25.86
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    .170
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             732
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .05
_exptl_crystal_size_min          .05
_refine_diff_density_max         .810
_refine_diff_density_min         -1.340
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -.02(18)
_refine_ls_extinction_coef       .0095(8)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.321
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         6524
_refine_ls_number_restraints     116
_refine_ls_restrained_S_all      1.316
_refine_ls_R_factor_all          .2942
_refine_ls_R_factor_gt           .0551
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'calc w = 1/[\s^2^(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1235
_reflns_number_gt                2091
_reflns_number_total             6524
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            os1094.cif
_cod_data_source_block           I
_cod_original_cell_volume        1723.0(10)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2011021