Hydrogen-bonded 1:1 adduct of 1,1'-(<i>p</i>-phenylene)dipyridin-4(1<i>H</i>)-one with terephthalic acid
Li, Chen-Guang; Robinson, Paul D.; Dyer, Daniel J.; Acta Crystallographica Section C 62 (2006) o336–o338; doi:10.1107/S0108270106015174

data_2015371
_publ_section_title
;
 Hydrogen-bonded 1:1 adduct of
 1,1'-(<i>p</i>-phenylene)dipyridin-4(1<i>H</i>)-one with terephthalic
 acid
;
_journal_coeditor_code           GZ3009
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o336
_journal_page_last               o338
_journal_paper_doi               10.1107/S0108270106015174
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C16 H12 N2 O2, C8 H6 O4'
_chemical_formula_moiety         'C16 H12 N2 O2, C8 H6 O4'
_chemical_formula_sum            'C24 H18 N2 O6'
_chemical_formula_weight         430.40
_chemical_name_systematic
;
1-[4-(4-oxo-1,4-dihydro-1-pyridyl)phenyl]pyridin-4(1H)-one--terephthalic acid
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 92.1480(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.0931(2)
_cell_length_b                   10.2759(3)
_cell_length_c                   15.2973(5)
_cell_measurement_reflns_used    7275
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.4
_cell_measurement_theta_min      2.7
_cell_volume                     957.12(5)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection
;
APEXII (Bruker, 2005)
;
_computing_data_reduction
;
SAINT and SADABS (Bruker, 2005)
;
_computing_molecular_graphics
;
PLATON (Spek, 2003) and MERCURY (Bruno <i>et al.</i>,  2002)
;
_computing_publication_material
;
SHELXL97 and PLATON
;
_computing_structure_refinement
;
LS in TEXSAN (Molecular Structure Corporation, 1997) and
SHELXL97 (Sheldrick, 1997)
;
_computing_structure_solution    'SIR92 (Burla <i>et al.</i>,  1989)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full .997
_diffrn_measured_fraction_theta_max .997
_diffrn_measurement_device_type
;
Bruker Kappa-APEX-II CCD
;
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_av_sigmaI/netI    0.022
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17765
_diffrn_reflns_theta_full        33.38
_diffrn_reflns_theta_max         33.4
_diffrn_reflns_theta_min         2.4
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_T_max  .976
_exptl_absorpt_correction_T_min  .916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_description       prism
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_refine_diff_density_max         .54
_refine_diff_density_min         -.26
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         3717
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.048
_refine_ls_R_factor_gt           0.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0683P)^2^+0.2721P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.116
_refine_ls_wR_factor_ref         0.121
_reflns_number_gt                3183
_reflns_number_total             3717
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gz3009.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2015371
_cod_database_fobs_code          2015371