2,2'-(Disulfanediyl)dibenzoic acid–<i>N</i>,<i>N</i>'-bis(4-pyridylmethyl)ethanedithioamide (1/1)
Arman, Hadi D.; Miller, Tyler; Poplaukhin, Pavel; Tiekink, Edward R. T.; Acta Crystallographica Section E 66 (2010) o2592–; doi:10.1107/S1600536810036755

data_2227602
_publ_section_title
;
 2,2'-(Disulfanediyl)dibenzoic
 acid--<i>N</i>,<i>N</i>'-bis(4-pyridylmethyl)ethanedithioamide (1/1)
;
_journal_coeditor_code           HG2714
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2592
_journal_paper_doi               10.1107/S1600536810036755
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C14 H14 N4 S2, C14 H10 O4 S2'
_chemical_formula_moiety         'C14 H14 N4 S2, C14 H10 O4 S2'
_chemical_formula_sum            'C28 H24 N4 O4 S4'
_chemical_formula_weight         608.75
_chemical_name_systematic
;
2,2'-(Disulfanediyl)dibenzoic
acid--<i>N</i>,<i>N</i>'-bis(4-pyridylmethyl)ethanedithioamide (1/1)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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
_cell_angle_beta                 110.235(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.502(5)
_cell_length_b                   10.624(3)
_cell_length_c                   15.026(4)
_cell_measurement_reflns_used    11634
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      40.8
_cell_measurement_theta_min      2.2
_cell_volume                     2771.3(13)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.050
_diffrn_reflns_av_sigmaI/netI    0.058
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16758
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.3
_diffrn_standards_decay_%        '< 1'
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.386
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.13
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         6348
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.13
_refine_ls_R_factor_all          0.076
_refine_ls_R_factor_gt           0.063
_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^)+(0.0595P)^2^+1.5417P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.147
_refine_ls_wR_factor_ref         0.156
_reflns_number_gt                5349
_reflns_number_total             6348
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2714.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2227602
_cod_database_fobs_code          2227602