Supramolecular interactions in the 2,6-bis(benzimidazol-2-yl)pyridine–terephthalic acid–water (2/1/4) cocrystal
Xiao, Hailian; Wang, Guixue; Jian, Fangfang; Acta Crystallographica Section C 66 (2010) o446–o448; doi:10.1107/S0108270110025552

data_2017800
_publ_section_title
;
 Supramolecular interactions in the
 2,6-bis(benzimidazol-2-yl)pyridine--terephthalic acid--water (2/1/4)
 cocrystal
;
_journal_coeditor_code           EM3031
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o446
_journal_page_last               o448
_journal_paper_doi               10.1107/S0108270110025552
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C19 H13 N5 , 0.5C8 H6 O4 , 2H2 O'
_chemical_formula_moiety         'C19 H13 N5 , 0.5C8 H6 O4 , 2H2 O'
_chemical_formula_sum            'C23 H20 N5 O4'
_chemical_formula_weight         430.44
_chemical_name_systematic
;
2,6-bis(benzimidazol-2-yl)pyridine--terephthalic acid--water (2/1/4)
;
_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           SHELXL97
_cell_angle_alpha                80.19(3)
_cell_angle_beta                 81.13(3)
_cell_angle_gamma                74.88(3)
_cell_formula_units_Z            2
_cell_length_a                   9.5040(19)
_cell_length_b                   9.888(2)
_cell_length_c                   11.713(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      4
_cell_volume                     1040.1(4)
_computing_cell_refinement       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'NRCVAX (Gabe <i>et al.</i>,  1989)'
_computing_molecular_graphics    'SHELXL (Sheldrick, 2008)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0638
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3660
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.976
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             450
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.227
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         3660
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.0531
_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^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1309
_refine_ls_wR_factor_ref         0.1710
_reflns_number_gt                1926
_reflns_number_total             3660
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            em3031.cif
_cod_data_source_block           I
_cod_original_cell_volume        1040.1(3)
_cod_database_code               2017800
_cod_database_fobs_code          2017800