Charge-assisted hydrogen bonding in salts of 2-amino-1<i>H</i>-benzimidazole with 3-phenylpropynoic acid and oct-2-ynoic acid
Arderne, Charmaine; Olivier, Denise K.; Ndinteh, Derek T.; Acta Crystallographica Section C 71 (2015) –; doi:10.1107/S2053229615001047

data_2019801
_publ_section_title
;
 Charge-assisted hydrogen bonding in salts of
 2-amino-1<i>H</i>-benzimidazole with 3-phenylpropynoic acid and
 oct-2-ynoic acid
;
_journal_coeditor_code           EG3173
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229615001047
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C7 H8 N3 + , C9 H5 O2 -'
_chemical_formula_moiety         'C7 H8 N3 +, C9 H5 O2 -'
_chemical_formula_sum            'C16 H13 N3 O2'
_chemical_formula_weight         279.29
_chemical_name_systematic
;
2-amino-1<i>H</i>-benzimidazolium 3-phenylpropynoate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 118.531(2)
_cell_angle_gamma                90
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_cell_length_a                   11.9391(11)
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_cell_length_c                   11.7865(11)
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_cell_measurement_temperature    100.10
_cell_measurement_theta_max      19.77
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_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
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OLEX2 (Dolomanov <i>et al.</i>, 2009) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>, 2009), PLATON (Spek, 2009) and
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014/7 (Sheldrick, 2014)
;
_computing_structure_solution
;
SHELXS2014/7 (Sheldrick, 2014)
;
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_diffrn_reflns_limit_l_min       -15
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_diffrn_reflns_theta_min         1.942
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_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6650
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_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
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_exptl_crystal_size_min          0.05
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_refine_diff_density_min         -0.257
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3461
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0429P)^2^+0.4559P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0939
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_reflns_threshold_expression     I>2\s(I)
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_cod_database_fobs_code          2019801
_shelx_estimated_absorpt_t_min   0.978
_shelx_estimated_absorpt_t_max   0.995
_shelx_hkl_checksum              23453
_shelx_res_checksum              5522