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_1504390
_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, 2(H2 O) '
_chemical_formula_sum            'C12 H26 O13'
_chemical_formula_weight         378.33
_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                   7.5969(10)
_cell_length_b                   12.2305(10)
_cell_length_c                   17.887(5)
_cell_measurement_reflns_used    17998
_cell_measurement_temperature    298.1
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      3.6
_cell_volume                     1662.0(5)
_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  0.050
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19211
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_exptl_absorpt_coefficient_mu    1.220
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.625
_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    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             808.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     227
_refine_ls_number_reflns         1767
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0477P)^2^+0.3355P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0749
_reflns_number_gt                1726
_reflns_number_total             1767
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jp800936z-file003.cif
_cod_data_source_block           Tre(h)
_cod_original_cell_volume        1661.9(5)
_cod_original_formula_sum        'C12 H26 O13 '
_cod_database_code               1504390