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_4505804
_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         '(C7 H4 N2 O7).(C4 H8 O2 S2)'
_chemical_formula_sum            'C11 H12 N2 O9 S2'
_chemical_formula_weight         348.28
_chemical_melting_point          475
_chemical_name_common
;
 1:1 Molecular complex of 3,5-Dinitrosalicylic acid and trans-1,4-dithiane-1,4-dioxide
;
_chemical_name_systematic
; 
 1:1 Molecular complex of 3,5-Dinitrosalicylic acid and trans-1,4-dithiane-1,4-dioxide 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 111.53(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.766(3)
_cell_length_b                   6.2818(13)
_cell_length_c                   18.675(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      5
_cell_volume                     1502.2(6)
_computing_cell_refinement       'CAD4 Data Collection Software'
_computing_data_collection       'CAD4 Data Collection Software'
_computing_data_reduction        'XTAL 3.5'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0185
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            3578
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.407
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             784
_refine_diff_density_max         1.328
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3438
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0681P)^2^+1.3021P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1321
_reflns_number_gt                2691
_reflns_number_total             3438
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg025523s_s2.cif
_cod_data_source_block           dnso
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '475 K' was changed to '475' - the
value should be numeric and without a unit
designator.

'_symmetry_cell_setting' value 'Monoclinic' changed to
'monoclinic' 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:

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        1502.3(5)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4505804