Adipic acid–2,6-bis(1<i>H</i>-benzimidazol-2-yl)pyridine–water (1/2/4)
Lin, Songzhu; Jia, Ruokun; Gao, Feng; Zhou, Xiaoqing; Acta Crystallographica Section E 68 (2012) o3457–; doi:10.1107/S1600536812047861

data_2236807
_publ_section_title
;
 Adipic acid--2,6-bis(1<i>H</i>-benzimidazol-2-yl)pyridine--water (1/2/4)
;
_journal_coeditor_code           BG2486
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3457
_journal_paper_doi               10.1107/S1600536812047861
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '2C19 H13 N5, C6 H10 O4, 4H2 O'
_chemical_formula_moiety         '2(C19 H13 N5), C6 H10 O4, 4(H2 O)'
_chemical_formula_sum            'C44 H44 N10 O8'
_chemical_formula_weight         840.90
_chemical_name_systematic
;
Adipic acid--2,6-bis(1<i>H</i>-benzimidazol-2-yl)pyridine--water (1/2/4)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 83.12(3)
_cell_angle_gamma                75.14(3)
_cell_formula_units_Z            1
_cell_length_a                   9.0709(18)
_cell_length_b                   9.6882(19)
_cell_length_c                   12.311(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      4
_cell_volume                     1038.1(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    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       'omega 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  0.0237
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_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10214
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             442
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.192
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         4705
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_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0473
_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^)+(0.1000P)^2^+0.0268P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1440
_refine_ls_wR_factor_ref         0.1625
_reflns_number_gt                3555
_reflns_number_total             4705
_reflns_threshold_expression     I>2sigma(I)
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