Désoxy-l <i>N</i>,<i>N</i>-diméthyldithiocarbamoyl-1 di-<i>O</i>-isopropylidène-2,3:4,5 xylitol
Rodier, N.; Khodadad, P.; Postel, D.; Villa, P.; Ronco, G.; Julien, R.; Acta Crystallographica Section C 49 (1993) 159–161; doi:10.1107/S0108270192008606

data_2002098
_publ_section_title
;
 D\'esoxy-l <i>N</i>,<i>N</i>-dim\'ethyldithiocarbamoyl-1
 di-<i>O</i>-isopropylid\`ene-2,3:4,5 xylitol
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              159
_journal_page_last               161
_journal_paper_doi               10.1107/S0108270192008606
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C14 H25 N O4 S2'
_chemical_formula_weight         335.49
_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                   5.6878(8)
_cell_length_b                   11.650(2)
_cell_length_c                   26.210(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      34.62
_cell_measurement_theta_min      16.11
_cell_volume                     1736.7(4)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1711
_diffrn_reflns_theta_max         65
_diffrn_standards_decay_%        2.4
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.85
_exptl_absorpt_correction_T_max  1.245
_exptl_absorpt_correction_T_min  0.682
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Incolore
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_description       Parall\'el\'epip\`ede
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.17(4)
_refine_diff_density_min         -0.19(4)
_refine_ls_extinction_coef       8.7E-7(6)
_refine_ls_extinction_method     'Stout & Jensen (1968)'
_refine_ls_goodness_of_fit_obs   1.295
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     266
_refine_ls_number_reflns         1563
_refine_ls_R_factor_obs          0.035
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef 'F, programme \`a matrice compl\`ete'
_refine_ls_weighting_details     'w = 1/{[F^2^+2F\s(F)]^1/2^-F}^2^+5'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.036
_reflns_number_observed          1563
_reflns_number_total             1711
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            pa1011.cif
_cod_data_source_block           pa1011_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'empirique' was replaced
with 'empirical' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/{[F^2^+2F\s(F)]^1/2^-F}^2^+5'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/{[F^2^+2F\s(F)]^1/2^-F}^2^+5'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1736.7(7)
_cod_database_code               2002098