α,α-<i>allo</i>-Trehalose Trihydrate
Linden, A.; Lee, C. K.; Acta Crystallographica Section C 51 (1995) 1007–1012; doi:10.1107/S0108270194012102

data_2003508
_publ_section_title
;
 \a,\a-<i>allo</i>-Trehalose Trihydrate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1007
_journal_page_last               1012
_journal_paper_doi               10.1107/S0108270194012102
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C12 H22 O11, 3H2 O'
_chemical_formula_sum            'C12 H28 O14'
_chemical_formula_weight         396.34
_chemical_name_common            ' \a,\a-allo-trehalose trihydrate'
_chemical_name_systematic
' \a-D-allopyranosyl \a-D-allopyranoside trihydrate'
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                96.144(9)
_cell_angle_beta                 96.84(1)
_cell_angle_gamma                65.235(7)
_cell_formula_units_Z            2
_cell_length_a                   9.400(1)
_cell_length_b                   11.029(1)
_cell_length_c                   9.153(1)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    173(1)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      19.5
_cell_volume                     853.79(16)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection
;
MSC/AFC Diffractometer Control (Molecular Structure Corporation, 1991)
;
_computing_data_reduction
;
PROCESS TEXSAN (Molecular Structure Corporation, 1989)
;
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'FINISH TEXSAN'
_computing_structure_refinement  'LS TEXSAN'
_computing_structure_solution
;
PROCESS TEXSAN (Molecular Structure Corporation, 1989)
;
_diffrn_ambient_temperature      173
_diffrn_measurement_device       'Rigaku AFC-5R diffractometer'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode generator'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  '0.009 for 180 Friedel pairs'
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5251
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        insignificant
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.19
_refine_ls_abs_structure_details
;
The absolute configuration was assigned to agree with the known chirality at
C(5) and C(25), as established by the synthesis of the compound
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.817
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     690
_refine_ls_number_reflns         5106
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_obs          0.0270
_refine_ls_shift/esd_max         0.0004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F~o~)+(0.01F~o~)^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0322
_refine_ls_wR_factor_obs         0.0320
_reflns_number_observed          5106
_reflns_number_total             '5251, no averaging'
_reflns_observed_criterion       'I > 2\s(I)'
_cod_data_source_file            sh1108.cif
_cod_data_source_block           L9403
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\s^2^(F~o~)+(0.01F~o~)^2^)'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/(\s^2^(F~o~)+(0.01F~o~)^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        853.8(2)
_cod_database_code               2003508