Hydrogen-bonded sheets in 2-(2-aminophenyl)-1<i>H</i>-benzimidazol-3-ium dihydrogen phosphate
Shylaja, S.; Mahendra, K. N.; Varma, K. B. R.; Narasimhamurthy, T.; Rathore, R. S.; Acta Crystallographica Section C 64 (2008) o361–o363; doi:10.1107/S010827010801456X

data_2016670
_publ_section_title
;
 Hydrogen-bonded sheets in
 2-(2-aminophenyl)-1<i>H</i>-benzimidazol-3-ium dihydrogen phosphate
;
_journal_coeditor_code           GD3204
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o361
_journal_page_last               o363
_journal_paper_doi               10.1107/S010827010801456X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C13 H12 N3 + , H2 O4 P -'
_chemical_formula_moiety         'C13 H12 N3 + , H2 O4 P -'
_chemical_formula_sum            'C13 H14 N3 O4 P'
_chemical_formula_weight         307.24
_chemical_melting_point          534(2)
_chemical_name_systematic
;
2-(2-aminophenyl)-1<i>H</i>-benzimidazol-3-ium dihydrogen phosphate
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 113.575(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.3700(11)
_cell_length_b                   10.0050(13)
_cell_length_c                   7.9145(14)
_cell_measurement_reflns_used    929
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.7
_cell_measurement_theta_min      2.4
_cell_volume                     1333.2(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2003)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2003)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Bruker, 2003)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6829
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    0.227
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.177
_refine_ls_abs_structure_details 'Flack (1983), with how many Friedel pairs?'
_refine_ls_abs_structure_Flack   0.02(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2612
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0349
_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^)+(0.0476P)^2^+0.3082P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0903
_reflns_number_gt                2374
_reflns_number_total             2612
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3204.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2016670
_cod_database_fobs_code          2016670