Crystal structure of an anhydrous form of trehalose: structure of water channels of trehalose polymorphism.
Nagase, H.; Ogawa, N.; Endo, T.; Shiro, M.; Ueda, H.; Sakurai, M.; The journal of physical chemistry. B 112 (2008) 9105–9111; doi:10.1021/jp800936z

data_1504389
_publ_section_title
;
 Crystal structure of an anhydrous form of trehalose: structure of water
 channels of trehalose polymorphism.
;
_journal_issue                   30
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              9105
_journal_page_last               9111
_journal_paper_doi               10.1021/jp800936z
_journal_volume                  112
_journal_year                    2008
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C12 H22 O11 '
_chemical_formula_sum            'C12 H22 O11'
_chemical_formula_weight         342.30
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   6.7999(15)
_cell_length_b                   11.638(3)
_cell_length_c                   18.583(5)
_cell_measurement_reflns_used    3052
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      67.7
_cell_measurement_theta_min      3.8
_cell_volume                     1470.6(6)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (R/MSC, Rigaku, 2005)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_publication_material  'CrystalStructure (R/MSC, Rigaku, 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.196
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12386
_diffrn_reflns_theta_full        50.39
_diffrn_reflns_theta_max         50.39
_exptl_absorpt_coefficient_mu    1.212
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             728.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.240
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     209
_refine_ls_number_reflns         923
_refine_ls_R_factor_gt           0.0954
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1521P)^2^+0.9476P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2628
_reflns_number_gt                747
_reflns_number_total             923
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jp800936z-file002.cif
_cod_data_source_block           Tre(alpha)
_cod_original_cell_volume        1470.5(6)
_cod_original_formula_sum        'C12 H22 O11 '
_cod_database_code               1504389