2,6-Dimesyl-<small>D</small>-<i>manno</i>-hexono- (III), 2,6-dimesyl-<small>D</small>-<i>allo</i>-hexono- (IV) and 2,6-dimesyl-<small>D</small>-<i>gulo</i>-hexono-1,4-lactone (V)
Søtofte, I.; Acta Crystallographica Section C 50 (1994) 941–945; doi:10.1107/S0108270193010224

data_2009751
_publ_section_title
;
 2,6-Dimesyl-<small>D</small>-<i>manno</i>-hexono- (III),
 2,6-dimesyl-<small>D</small>-<i>allo</i>-hexono- (IV) and
 2,6-dimesyl-<small>D</small>-<i>gulo</i>-hexono-1,4-lactone (V)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              941
_journal_page_last               945
_journal_paper_doi               10.1107/S0108270193010224
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C8 H14 O10 S2'
_chemical_formula_sum            'C8 H14 O10 S2'
_chemical_formula_weight         334.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 101.71(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   5.711(3)
_cell_length_b                   8.941(3)
_cell_length_c                   12.990(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    120
_cell_measurement_theta_max      11
_cell_measurement_theta_min      9
_cell_volume                     649.5(5)
_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-4F'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4694
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  240
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.44
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.72
_refine_diff_density_min         -0.56
_refine_ls_goodness_of_fit_obs   1.19
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     236
_refine_ls_number_reflns         2511
_refine_ls_R_factor_obs          0.043
_refine_ls_shift/esd_max         0.31
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [\s^2^(F) + 0.0004|F|^2^]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.043
_reflns_number_observed          2536
_reflns_number_total             3767
_reflns_observed_criterion       I>=3.0\s(I)
_cod_data_source_file            ab1094.cif
_cod_data_source_block           ab1094_structure_3_of_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '[\s^2^(F) + 0.0004|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) +
0.0004|F|^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2009751