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_4505805
_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         '(C2 H2 O4)0.5.(C4 H8 O2 S2)0.5.(H2O)'
_chemical_formula_sum            'C3 H7 O4 S'
_chemical_formula_weight         139.14
_chemical_name_common
;
1:1:2 Molecular complex of oxalic acid, trans-1,4-dithiane-1,4-dioxide and water
;
_chemical_name_systematic
; 
1:1:2 Molecular complex of oxalic acid,trans-1,4-dithiane-1,4-dioxide and water 
;
_space_group_IT_number           2
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_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                100.12(3)
_cell_angle_beta                 97.09(3)
_cell_angle_gamma                114.20(3)
_cell_formula_units_Z            2
_cell_length_a                   6.2640(13)
_cell_length_b                   6.6570(13)
_cell_length_c                   7.6130(15)
_cell_measurement_reflns_used    208
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      18.8
_cell_measurement_theta_min      4.5
_cell_volume                     278.22(13)
_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 0.968
_diffrn_measured_fraction_theta_max 0.968
_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    0.0160
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1340
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.78
_exptl_absorpt_coefficient_mu    0.504
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             146
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         1340
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.052
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0644P)^2^+0.2944P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1008
_reflns_number_gt                1305
_reflns_number_total             1340
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg025523s_s2.cif
_cod_data_source_block           oaso
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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        278.22(10)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C3 H7  O4 S1'
_cod_database_code               4505805