The co-crystal <i>N</i>,<i>N</i>'-bis[(pyridin-1-ium-2-yl)methyl]ethanedithioamide bis(2,6-dinitrobenzoate)–2,6-dinitrobenzoic acid (1/4)
Arman, Hadi D.; Miller, Tyler; Poplaukhin, Pavel; Tiekink, Edward R. T.; Acta Crystallographica Section E 69 (2013) o1506–o1507; doi:10.1107/S1600536813023490

data_2238687
_publ_section_title
;
 The co-crystal
 <i>N</i>,<i>N</i>'-bis[(pyridin-1-ium-2-yl)methyl]ethanedithioamide
 bis(2,6-dinitrobenzoate)--2,6-dinitrobenzoic acid (1/4)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1506
_journal_page_last               o1507
_journal_paper_doi               10.1107/S1600536813023490
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac
'C14 H16 N4 S2 2+, 2C7 H3 N2 O6 -, 4C7 H4 N2 O6'
_chemical_formula_moiety
'C14 H16 N4 S2 2+, 2(C7 H3 N2 O6 -), 4(C7 H4 N2 O6)'
_chemical_formula_sum            'C56 H38 N16 O36 S2'
_chemical_formula_weight         1575.14
_chemical_name_systematic
;
<i>N</i>,<i>N</i>'-Bis[(pyridin-1-ium-2-yl)methyl]ethanedithioamide
bis(2,6-dinitrobenzoate)--2,6-dinitrobenzoic acid (1/4)
;
_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                79.601(18)
_cell_angle_beta                 72.859(17)
_cell_angle_gamma                61.237(12)
_cell_formula_units_Z            1
_cell_length_a                   11.157(2)
_cell_length_b                   11.524(3)
_cell_length_c                   14.967(4)
_cell_measurement_reflns_used    5825
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      40.6
_cell_measurement_theta_min      2.2
_cell_volume                     1610.3(7)
_computing_cell_refinement
'CrystalClear (Molecular Structure Corporation & Rigaku, 2005)'
_computing_data_collection
'CrystalClear (Molecular Structure Corporation & Rigaku, 2005)'
_computing_data_reduction
'CrystalClear (Molecular Structure Corporation & Rigaku, 2005)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      98(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku AFC12\K/SATURN724'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0592
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10659
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.200
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             806
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.012
_refine_diff_density_min         -0.499
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         7317
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0645
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0657P)^2^+1.3610P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1502
_refine_ls_wR_factor_ref         0.1655
_reflns_number_gt                5680
_reflns_number_total             7317
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5732.cif
_cod_data_source_block           I
_cod_database_code               2238687