Supramolecular interactions in the 1:2 co-crystal of 4,4'-bipyridine and 3-chlorothiophene-2-carboxylic acid
Prajina, Olakkandiyil; Thomas Muthiah, Packianathan; Geiger, David K.; Acta Crystallographica Section E 72 (2016) 1362–1365; doi:10.1107/S2056989016013724

data_1544027
_publ_section_title
;
 Supramolecular interactions in the 1:2 co-crystal of 4,4'-bipyridine and
 3-chlorothiophene-2-carboxylic acid
;
_journal_coeditor_code           HG5476
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1362
_journal_page_last               1365
_journal_paper_doi               10.1107/S2056989016013724
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '2C5 H3 Cl O2 S, C10 H8 N2'
_chemical_formula_moiety         '2(C5 H3 Cl O2 S), C10 H8 N2'
_chemical_formula_sum            'C20 H14 Cl2 N2 O4 S2'
_chemical_formula_weight         481.35
_chemical_name_systematic
;
bis(3-Chlorothiophene-2-carboxylic acid); 4,4'-bipyridine
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 95.968(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.538(4)
_cell_length_b                   5.1230(18)
_cell_length_c                   30.167(10)
_cell_measurement_reflns_used    3438
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.7982
_cell_measurement_theta_min      2.7117
_cell_volume                     2080.9(12)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker SMART X2S benchtop'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0776
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            10427
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.551
_diffrn_reflns_theta_min         1.357
_exptl_absorpt_coefficient_mu    0.544
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.315
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         1907
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.194
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0545
_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^)+(0.0431P)^2^+4.3057P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1310
_refine_ls_wR_factor_ref         0.1358
_reflns_number_gt                1563
_reflns_number_total             1907
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hg5476sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 1544027.cif.'
_cod_original_cell_volume        2080.8(12)
_cod_database_code               1544027
_cod_database_fobs_code          1544027
_shelx_estimated_absorpt_t_min   0.773
_shelx_estimated_absorpt_t_max   0.948
_shelx_hkl_checksum              68507
_shelx_res_checksum              30674