Crystal structure of 4,4'-(disulfanediyl)dibutanoic acid–4,4'-bipyridine (1/1)
Atria, Ana María; Garland, Maria Teresa; Baggio, Ricardo; Acta Crystallographica Section E 70 (2014) 157–160; doi:10.1107/S1600536814018558

data_2239951
_publ_section_title
;
 Crystal structure of 4,4'-(disulfanediyl)dibutanoic acid--4,4'-bipyridine
 (1/1)
;
_journal_coeditor_code           WM5041
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              157
_journal_page_last               160
_journal_paper_doi               10.1107/S1600536814018558
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C8 H14 O4 S2, C10 H8 N2'
_chemical_formula_moiety         'C8 H14 O4 S2, C10 H8 N2'
_chemical_formula_sum            'C18 H22 N2 O4 S2'
_chemical_formula_weight         394.49
_chemical_name_systematic
;
4,4'-(Disulfanediyl)dibutanoic acid--4,4'-bipyridine (1/1)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                79.096(10)
_cell_angle_beta                 87.126(10)
_cell_angle_gamma                85.030(12)
_cell_formula_units_Z            2
_cell_length_a                   5.154(3)
_cell_length_b                   11.124(7)
_cell_length_c                   17.256(11)
_cell_measurement_reflns_used    1445
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      21.113
_cell_measurement_theta_min      2.403
_cell_volume                     967.2(10)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008<i>b</i>)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008<i>b</i>) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008<i>b</i>)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008<i>b</i>)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_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  0.0310
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8306
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.807
_diffrn_reflns_theta_min         1.202
_exptl_absorpt_coefficient_mu    0.301
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008<i>a</i>)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_description       block
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.905
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         4185
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.905
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0623P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1314
_reflns_number_gt                2376
_reflns_number_total             4185
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5041sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        967.3(10)
_cod_database_code               2239951
_cod_database_fobs_code          2239951
_shelx_estimated_absorpt_t_min   0.951
_shelx_estimated_absorpt_t_max   0.967
_shelx_hkl_checksum              79172
_shelx_res_checksum              53205
_shelxl_version_number           .2013