Structure of β,β-trehalose
Lee, C.-K.; Koh, L. L.; Acta Crystallographica Section C 49 (1993) 621–624; doi:10.1107/S010827019200982X

data_2001920
_publ_section_title
;
 Structure of \b,\b-trehalose
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_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              621
_journal_page_last               624
_journal_paper_doi               10.1107/S010827019200982X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C12 H22 O11, 4(H2 O)'
_chemical_formula_sum            'C12 H30 O15'
_chemical_formula_weight         414.4
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32 2"'
_symmetry_space_group_name_H-M   'P 32 2 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   8.789(2)
_cell_length_b                   8.789(2)
_cell_length_c                   21.245(8)
_cell_measurement_reflns_used    14
_cell_measurement_temperature    298
_cell_measurement_theta_max      10.5
_cell_measurement_theta_min      4.5
_cell_volume                     1421.2(7)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       '\w '
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2768
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.127
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_description       prisms
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.22
_refine_ls_extinction_coef       0.0057
_refine_ls_extinction_method     F*=F(1+0.002\cF^2^/sin2\q)^-0.25^
_refine_ls_goodness_of_fit_obs   1.33
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     181
_refine_ls_number_reflns         1458
_refine_ls_R_factor_obs          0.029
_refine_ls_shift/esd_max         0.050
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0001F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.031
_reflns_number_observed          1458
_reflns_number_total             1690
_reflns_observed_criterion       F>4.0\s(F)
_cod_data_source_file            hl1014.cif
_cod_data_source_block           hl1014_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0001F^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)+0.0001F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1421.3(7)
_cod_database_code               2001920