Three polymorphs of an inclusion compound of 2,2'-(disulfanediyl)dibenzoic acid and trimethylamine
Yang, Yunxia; Li, Lihua; Zhang, Li; Dong, Wenjing; Ding, Keying; Acta Crystallographica Section C 72 (2016) 981–989; doi:10.1107/S2053229616017861

data_2020675
_publ_section_title
;
 Three polymorphs of an inclusion compound of
 2,2'-(disulfanediyl)dibenzoic acid and trimethylamine
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              981
_journal_page_last               989
_journal_paper_doi               10.1107/S2053229616017861
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac
'4C3 H10 N +, 2C14 H9 O4 S2 -, C14 H8 O4 S2 2-, C14 H10 O4 S2'
_chemical_formula_moiety
'4(C3 H10 N +), 2(C14 H9 O4 S2 -), C14 H8 O4 S2 2-, C14 H10 O4 S2'
_chemical_formula_sum            'C68 H76 N4 O16 S8'
_chemical_formula_weight         1461.89
_chemical_name_systematic
;Tetrakis(trimethylazanium) bis{2-[(2-carboxyphenyl)disulfanyl]benzoate}
2,2'-(disulfanediyl)dibenzoate 2,2'-(disulfanediyl)dibenzoic acid monosolvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 123.430(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.7088(10)
_cell_length_b                   11.5254(3)
_cell_length_c                   23.2263(8)
_cell_measurement_reflns_used    8255
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.8
_cell_measurement_theta_min      2.39
_cell_volume                     7083.9(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28475
_diffrn_reflns_theta_full        27.80
_diffrn_reflns_theta_max         27.80
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.321
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.58
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.009
_refine_diff_density_min         -0.274
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.282
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         8363
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.282
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1665
_refine_ls_wR_factor_ref         0.1977
_reflns_number_gt                5476
_reflns_number_total             8363
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            yo3027sup1.cif
_cod_data_source_block           polymorph2
_cod_depositor_comments
'Adding full bibliography for 2020674--2020676.cif.'
_cod_original_cell_volume        7083.9(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2020675
_cod_database_fobs_code          2020675