4,4'-Bipyridine–terephthalic acid (1/1)
Koteswara Rao, Vandavasi; Zeller, Matthias; Lovelace-Cameron, Sherri R.; Acta Crystallographica Section E 68 (2012) o1711–; doi:10.1107/S1600536812021113

data_2235247
_publ_section_title
;
 4,4'-Bipyridine--terephthalic acid (1/1)
;
_journal_coeditor_code           SU2418
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1711
_journal_paper_doi               10.1107/S1600536812021113
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C10 H8 N2, C8 H6 O4'
_chemical_formula_moiety         'C10 H8 N2, C8 H6 O4'
_chemical_formula_sum            'C18 H14 N2 O4'
_chemical_formula_weight         322.31
_chemical_name_systematic
;
4,4'-Bipyridine--terephthalic acid (1/1)
;
_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                98.340(8)
_cell_angle_beta                 95.845(9)
_cell_angle_gamma                104.623(8)
_cell_formula_units_Z            1
_cell_length_a                   6.783(4)
_cell_length_b                   6.895(4)
_cell_length_c                   8.161(5)
_cell_measurement_reflns_used    245
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.40
_cell_measurement_theta_min      4.32
_cell_volume                     361.6(4)
_computing_cell_refinement       'SAINT (Bruker, 2011)'
_computing_data_collection       'APEX2 (Bruker, 2011)'
_computing_data_reduction        'SAINT (Bruker, 2011)'
_computing_molecular_graphics    'DIAMOND  (Brandenburg, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement
;
<i>SHELXLE</i> (H\"ubschle <i>et al.</i>, 2011) and <i>SHELXL97</i>
(Sheldrick, 2008)
;
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\w 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  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4318
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         31.52
_diffrn_reflns_theta_min         2.55
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.6591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2011)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             168
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.325
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         2215
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0492
_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^)+(0.0819P)^2^+0.0211P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1310
_refine_ls_wR_factor_ref         0.1434
_reflns_number_gt                1750
_reflns_number_total             2215
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2418.cif
_cod_data_source_block           I
_cod_original_cell_volume        361.5(4)
_cod_database_code               2235247
_cod_database_fobs_code          2235247