α,β-Trehalose Monohydrate
Taga, T.; Miwa, Y.; Min, Z.; Acta Crystallographica Section C 53 (1997) 234–236; doi:10.1107/S0108270196012693

data_2005941
_publ_section_title
;
 \a,\b-Trehalose Monohydrate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              234
_journal_page_last               236
_journal_paper_doi               10.1107/S0108270196012693
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C12 H24 O12'
_chemical_formula_weight         360.314
_chemical_name_common            '\a,\b-trehalose monohydrate'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 111.68(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.770(3)
_cell_length_b                   8.575(5)
_cell_length_c                   10.096(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295.0
_cell_measurement_theta_max      12.85
_cell_measurement_theta_min      8.75
_cell_volume                     786.0(6)
_computing_cell_refinement
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1988)
;
_computing_data_collection       Rigaku/AFC5
_computing_data_reduction        'MSC/AFC Diffractometer Control Software'
_computing_molecular_graphics    'KPPXRAY '
_computing_publication_material  'EDCIF-J (Osaki & Taga, 1993)'
_computing_structure_refinement
'KPPXRAY ORFLS (Taga, Masuda, Higashi & Iizuka, 1991)'
_computing_structure_solution    'MULTAN88 (Main et al., 1988)'
_diffrn_ambient_temperature      295.0
_diffrn_measurement_device       'Rigaku AFC-5RU'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphaite
_diffrn_radiation_source         rotarix
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.007
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1582
_diffrn_reflns_reduction_process MSC/AFC
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.138
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.5224
_exptl_crystal_density_meas      1.515
_exptl_crystal_density_method    'flotation in cyclohexane/CCl~4~'
_exptl_crystal_description       prism
_exptl_crystal_F_000             384.0
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.00
_refine_ls_hydrogen_treatment    'refxyz, all from D map'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         1456
_refine_ls_R_factor_obs          0.041
_refine_ls_shift/esd_max         0.24
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.023F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.049
_reflns_number_observed          1456
_reflns_number_total             1484
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            kh1115.cif
_cod_data_source_block           NEOTREHA
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(F) +
0.023F^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) + 0.023F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        786.0(5)
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C12 H22 O11, H2 O'
_cod_database_code               2005941