3,4-Di-<i>O</i>-acetyl-2,5-anhydro-1,6-di-<i>O</i>-(<i>p</i>-tolylsulfonyl)-<small>D</small>-mannitol
Shalaby, M. A.; Fronczek, F. R.; Voll, R. J.; Younathan, E. S.; Acta Crystallographica Section C 51 (1995) 1921–1923; doi:10.1107/S0108270195003519

data_2003951
_publ_section_title
3,4-Di-<i>O</i>-acetyl-2,5-anhydro-1,6-di-<i>O</i>-(<i>p</i>-tolylsulfonyl)-<small>D</small>-mannitol
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1921
_journal_page_last               1923
_journal_paper_doi               10.1107/S0108270195003519
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C24 H28 O11 S2'
_chemical_formula_weight         556.6
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 93.359(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.885(2)
_cell_length_b                   5.6895(4)
_cell_length_c                   14.889(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    299
_cell_measurement_theta_max      25
_cell_measurement_theta_min      11
_cell_volume                     1343.3(3)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            1566
_diffrn_reflns_theta_max         75
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_time  166.6
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.3
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.932
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.24
_refine_ls_extinction_coef       6.8E-6(6)
_refine_ls_extinction_method     '(I + gI~c~)^-1^ applied to F~c~'
_refine_ls_goodness_of_fit_obs   2.295
_refine_ls_number_parameters     200
_refine_ls_number_reflns         1449
_refine_ls_R_factor_obs          0.030
_refine_ls_shift/esd_max         0.07
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/[\s^2^(I) + (0.02F~o~^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.041
_reflns_number_observed          1449
_reflns_number_total             1524
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            sz1011.cif
_cod_data_source_block           structure
_cod_depositor_comments
;
 Changing the space group from 'P 1' to 'C 2y' 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 'w = 4F~o~^2^/[\s^2^(I) +
(0.02F~o~^2^)^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4F~o~^2^/[\s^2^(I) + (0.02F~o~^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1343.4(5)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2003951