4,4'-Bipyridine–3-(thiophen-3-yl)acrylic acid (1/2)
Rajakannu, Palanisamy; Hussain, Firasat; Sathiyendiran, Malaichamy; Acta Crystallographica Section E 67 (2011) o2595–; doi:10.1107/S1600536811035823

data_2232055
_publ_section_title
;
 4,4'-Bipyridine--3-(thiophen-3-yl)acrylic acid (1/2)
;
_journal_coeditor_code           SI2368
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2595
_journal_paper_doi               10.1107/S1600536811035823
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C10 H8 N2, 2C7 H6 O2 S'
_chemical_formula_moiety         'C10 H8 N2, 2(C7 H6 O2 S)'
_chemical_formula_sum            'C24 H20 N2 O4 S2'
_chemical_formula_weight         464.54
_chemical_name_systematic
;
4,4'-bipyridine--3-(thiophen-3-yl)acrylic acid (1/2)
;
_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                102.518(6)
_cell_angle_beta                 103.648(6)
_cell_angle_gamma                94.892(6)
_cell_formula_units_Z            2
_cell_length_a                   7.3454(5)
_cell_length_b                   10.7319(8)
_cell_length_c                   15.0196(11)
_cell_measurement_reflns_used    3251
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.8769
_cell_measurement_theta_min      3.1201
_cell_volume                     1111.54(15)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction 2009)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'publCIF (Westrip, 2010) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9853
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9038
_diffrn_reflns_theta_full        72.11
_diffrn_reflns_theta_max         72.11
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    2.460
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69238
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.317
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4344
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0447
_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^)+(0.0658P)^2^+0.2003P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1219
_refine_ls_wR_factor_ref         0.1315
_reflns_number_gt                3498
_reflns_number_total             4344
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            si2368.cif
_cod_data_source_block           I
_cod_original_cell_volume        1111.54(14)
_cod_database_code               2232055
_cod_database_fobs_code          2232055