<i>N</i>,<i>N</i>'-Bis(pyridin-4-ylmethyl)succinamide–terephthalic acid (1/1)
Clive L. Oliver; Gareth O. Lloyd; Elise J.C. de Vries; Acta Crystallographica Section E 61 (2005) o2605–o2606; doi:10.1107/S1600536805021227

data_2206565
_publ_section_title
;
 <i>N</i>,<i>N</i>'-Bis(pyridin-4-ylmethyl)succinamide--terephthalic
 acid (1/1)
;
_journal_coeditor_code           TK6236
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2605
_journal_page_last               o2606
_journal_paper_doi               10.1107/S1600536805021227
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C16 H18 N4 O2 , C8 H6 O4'
_chemical_formula_moiety         'C16 H18 N4 O2 , C8 H6 O4'
_chemical_formula_sum            'C24 H24 N4 O6'
_chemical_formula_weight         464.47
_chemical_name_systematic
;
N,N'-bis(pyridin-4-ylmethyl)succinamide--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
_cell_angle_alpha                96.582(4)
_cell_angle_beta                 95.944(4)
_cell_angle_gamma                94.753(4)
_cell_formula_units_Z            1
_cell_length_a                   4.8721(13)
_cell_length_b                   9.550(3)
_cell_length_c                   11.547(3)
_cell_measurement_reflns_used    2080
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.6
_cell_volume                     528.4(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'X-SEED (Atwood & Barbour, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       \w
_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  0.028
_diffrn_reflns_av_sigmaI/netI    0.048
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3480
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         28.2
_diffrn_reflns_theta_min         1.8
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             244
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2330
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_all          0.057
_refine_ls_R_factor_gt           0.054
_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^)+(0.0704P)^2^+0.3562P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.143
_refine_ls_wR_factor_ref         0.146
_reflns_number_gt                2156
_reflns_number_total             2330
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk6236.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -P1
_cod_database_code               2206565
_cod_database_fobs_code          2206565