Octa-<i>O</i>-acetyl-α,α-trehalose ethanol disolvate
Färnbäck, Magnus; Eriksson, Lars; Widmalm, Göran; Acta Crystallographica Section E 60 (2004) o1483–o1485; doi:10.1107/S1600536804018707

data_2204133
_publ_section_title
;
 Octa-<i>O</i>-acetyl-\a,\a-trehalose ethanol disolvate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1483
_journal_page_last               o1485
_journal_paper_doi               10.1107/S1600536804018707
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C28 H38 O19, 2 C2 H6 O'
_chemical_formula_moiety         'C28 H38 O19, 2 C2 H6 O'
_chemical_formula_sum            'C32 H50 O21'
_chemical_formula_weight         770.72
_chemical_name_common            octa-O-acetyl-\a,\a-trehalose
_chemical_name_systematic
;
octa O-acetyl \a-D-glucopyranosyl \a-D-glycopyranoside
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   13.756(4)
_cell_length_b                   15.667(4)
_cell_length_c                   17.934(4)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      29.0
_cell_measurement_theta_min      3.0
_cell_volume                     3865.1(17)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1998)'
_computing_data_reduction        'SAINT (Siemens, 1998)'
_computing_molecular_graphics    'DIAMOND (Bergerhoff, 1996)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART 1K area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_source         'Beamline I711, MAXLAB, Lund'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.891
_diffrn_reflns_av_R_equivalents  0.0901
_diffrn_reflns_av_sigmaI/netI    0.1073
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            76752
_diffrn_reflns_theta_full        46.00
_diffrn_reflns_theta_max         46.00
_diffrn_reflns_theta_min         2.16
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.360
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         9124
_refine_ls_number_restraints     135
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.05P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1123
_reflns_number_gt                4887
_reflns_number_total             9124
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6368.cif
_cod_data_source_block           I
_cod_original_cell_volume        3865.0(17)
_cod_database_code               2204133
_cod_database_fobs_code          2204133