<small>D</small>-<i>glycero</i>-<small>D</small>-<i>gulo</i>-Heptono- (I) and 2,7-ditosyl-<small>D</small>-<i>glycero</i>-<small>D</small>-<i>gulo</i>-heptono-1,4-lactone (II)
Søtofte, I.; Acta Crystallographica Section C 50 (1994) 938–941; doi:10.1107/S0108270193010212

data_2009748
_publ_section_title
;<small>D</small>-<i>glycero</i>-<small>D</small>-<i>gulo</i>-Heptono- (I) and
 2,7-ditosyl-<small>D</small>-<i>glycero</i>-<small>D</small>-<i>gulo</i>-heptono-1,4-lactone
 (II)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              938
_journal_page_last               941
_journal_paper_doi               10.1107/S0108270193010212
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C21 H24 O11 S2'
_chemical_formula_sum            'C21 H24 O11 S2'
_chemical_formula_weight         516.53
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   5.781(2)
_cell_length_b                   19.526(3)
_cell_length_c                   20.538(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      16
_cell_measurement_theta_min      10
_cell_volume                     2318.3(10)
_computing_molecular_graphics    'PLUTO (Motherwell & Clegg, 1978)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            7544
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  240
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.28
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.09
_refine_diff_density_min         0.64
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.37
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     387
_refine_ls_number_reflns         2872
_refine_ls_R_factor_obs          0.071
_refine_ls_shift/esd_max         0.22
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [\s^2^(F) + 0.0002|F|^2^]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.046
_reflns_number_observed          2872
_reflns_number_total             6725
_reflns_observed_criterion       I>=1.5\s(I)
_cod_data_source_file            ab1093.cif
_cod_data_source_block           ab1093_structure_2_of_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '[\s^2^(F) + 0.0002|F|^2^]^-1^'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = [\s^2^(F) +
0.0002|F|^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2318.0(10)
_cod_database_code               2009748