Molecular Complexes of Some Mono- and Dicarboxylic Acids withtrans-1,4-Dithiane-1,4-dioxide
Senthil Kumar, V. S.; Nangia, Ashwini; Katz, Amy K.; Carrell, H. L.; Crystal Growth & Design 2 (2002) 313–; doi:10.1021/cg025523s

data_4505803
_publ_section_title
;
 Molecular Complexes of Some Mono- and Dicarboxylic Acids
 withtrans-1,4-Dithiane-1,4-dioxide
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              313
_journal_paper_doi               10.1021/cg025523s
_journal_volume                  2
_journal_year                    2002
_chemical_formula_moiety         '(C4 H6 O4)0.5.(C4 H8 O2 S2)0.5'
_chemical_formula_sum            'C4 H7 O3 S'
_chemical_formula_weight         135.15
_chemical_melting_point          472
_chemical_name_common
;
1:1 Molecular complex of succinic acid and trans-1,4-dithiane-1,4-dioxide
;
_chemical_name_systematic
; 
 1:1 Molecular complex of Succinic acid and trans-1,4-dithiane-1,4-dioxide 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.78(3)
_cell_angle_beta                 79.36(3)
_cell_angle_gamma                64.55(3)
_cell_formula_units_Z            2
_cell_length_a                   6.2210(12)
_cell_length_b                   6.5660(13)
_cell_length_c                   7.6850(15)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      18.8
_cell_measurement_theta_min      4.5
_cell_volume                     277.56(12)
_computing_cell_refinement       'MADNES-Messerschmidt & Pflugrath'
_computing_data_collection       'MADNES-Messerschmidt & Pflugrath'
_computing_data_reduction        'MADNES-Messerschmidt & Pflugrath'
_computing_molecular_graphics    'PLATON (Spek, 1979-2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device       'Nonius FAST area detector'
_diffrn_measurement_method       'box integration'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0159
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1335
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    0.490
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             142
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         1335
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.095
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0617P)^2^+0.2507P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.0981
_reflns_number_gt                1278
_reflns_number_total             1335
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg025523s_s2.cif
_cod_data_source_block           suso
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '472 K' was changed to '472' - the
value should be numeric and without a unit
designator.

'_symmetry_cell_setting' value 'Triclinic' changed to
'triclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

data name '_atom_site_symmetry_multiplicit' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        277.56(9)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C4 H7  O3 S1'
_cod_database_code               4505803