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_2009749
_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      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        '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                   16.548(7)
_cell_length_b                   14.854(8)
_cell_length_c                   5.377(9)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    120
_cell_measurement_theta_max      34
_cell_measurement_theta_min      9
_cell_volume                     1322(2)
_diffrn_measurement_device       'Enref-Nonius CAD-4F'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.072
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2350
_diffrn_reflns_theta_max         60
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  168
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    4.08
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.62
_refine_diff_density_min         -0.43
_refine_ls_goodness_of_fit_obs   1.23
_refine_ls_number_parameters     181
_refine_ls_number_reflns         741
_refine_ls_R_factor_obs          0.081
_refine_ls_shift/esd_max         0.033
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [\s^2^(F) + 0.015|F|^2^]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.106
_reflns_number_observed          751
_reflns_number_total             1178
_reflns_observed_criterion       I>=2.0\s(I)
_cod_data_source_file            ab1094.cif
_cod_data_source_block           ab1094_structure_1_of_3
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-07-06

 Changing the space group from 'P 2yb' to 'P 2ac 2ab' after consulting the
 original publication. All related space group information was changed
 accordingly.

 Antanas Vaitkus,
 2017-07-05

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '[\s^2^(F) + 0.015|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) +
0.015|F|^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2009749