4-[(<i>E</i>)-2-(Pyridin-2-yl)ethenyl]pyridine–terephthalic acid (2/1)
Castro-Montes, Paola; Guerrero-Alvarez, Jorge A.; Hopfl, Herbert; Campos-Gaxiola, Jose J.; Cruz-Enriquez, Adriana; Acta Crystallographica Section E 68 (2012) o3383–o3384; doi:10.1107/S1600536812046284

data_2237038
_publ_section_title
;
 4-[(<i>E</i>)-2-(Pyridin-2-yl)ethenyl]pyridine--terephthalic acid (2/1)
;
_journal_coeditor_code           SU2525
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3383
_journal_page_last               o3384
_journal_paper_doi               10.1107/S1600536812046284
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '2 (C12 H10 N2), C8 H6 O4'
_chemical_formula_moiety         '2 (C12 H10 N2), C8 H6 O4'
_chemical_formula_sum            'C32 H26 N4 O4'
_chemical_formula_weight         530.56
_chemical_name_systematic
;
4-[(<i>E</i>)-2-(Pyridin-2-yl)ethenyl]pyridine--terephthalic acid (2/1)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 111.440(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.3821(8)
_cell_length_b                   32.301(4)
_cell_length_c                   6.8721(8)
_cell_measurement_reflns_used    4971
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      2.52
_cell_volume                     1318.6(3)
_computing_cell_refinement       'SAINT-Plus (Bruker 2001)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT-Plus (Bruker 2001)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 2012) and <i>Mercury</i> (Macrae <i>et al.</i> 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 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  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0190
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            12715
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.139
_refine_diff_density_min         -0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2328
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0546
_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^)+(0.0769P)^2^+0.2452P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1444
_refine_ls_wR_factor_ref         0.1490
_reflns_number_gt                2119
_reflns_number_total             2328
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su2525.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2237038
_cod_database_fobs_code          2237038