3-Aminobenzoic acid–4,4'-bipyridine (2/3)
Lhengwan, Pornsuda; Achiwawanich, Supakit; Duangthongyou, Tanwawan; Acta Crystallographica Section E 68 (2012) o2569–; doi:10.1107/S1600536812033181

data_2235955
_publ_section_title
;
 3-Aminobenzoic acid--4,4'-bipyridine (2/3)
;
_journal_coeditor_code           QM2077
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2569
_journal_paper_doi               10.1107/S1600536812033181
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '3C10 H8 N2, 2C7 H7 N O2'
_chemical_formula_moiety         '3(C10 H8 N2), 2(C7 H7 N O2)'
_chemical_formula_sum            'C44 H38 N8 O4'
_chemical_formula_weight         742.82
_chemical_name_systematic
;
3-Aminobenzoic acid--4,4'-bipyridine (2/3)
;
_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                94.910(11)
_cell_angle_beta                 90.224(10)
_cell_angle_gamma                102.128(11)
_cell_formula_units_Z            2
_cell_length_a                   9.371(3)
_cell_length_b                   11.991(4)
_cell_length_c                   17.653(6)
_cell_measurement_reflns_used    3914
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.59
_cell_measurement_theta_min      2.22
_cell_volume                     1931.7(11)
_computing_cell_refinement       'SAINT (Bruker, 2011)'
_computing_data_collection       'APEX2 (Bruker, 2011)'
_computing_data_reduction        'SAINT (Bruker, 2011)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0446
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14412
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.16
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 3
_diffrn_standards_interval_time  120
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.620
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.294
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         6518
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.0705
_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^)+(0.1384P)^2^+0.4180P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2173
_refine_ls_wR_factor_ref         0.2518
_reflns_number_gt                3893
_reflns_number_total             6518
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            qm2077.cif
_cod_data_source_block           I
_cod_original_cell_volume        1931.6(11)
_cod_database_code               2235955
_cod_database_fobs_code          2235955