Hydrogen bonding, π–π stacking and van der Waals forces-dominated layered regions in the crystal structure of 4-aminopyridinium hydrogen (9-phosphonononyl)phosphonate
van Megen, Martin; Reiss, Guido J.; Frank, Walter; Acta Crystallographica Section E 72 (2016) 1456–1459; doi:10.1107/S2056989016014298

data_2241855
_publ_section_title
;
 Hydrogen bonding, \p--\p stacking and van der Waals forces-dominated
 layered regions in the crystal structure of 4-aminopyridinium hydrogen
 (9-phosphonononyl)phosphonate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1456
_journal_page_last               1459
_journal_paper_doi               10.1107/S2056989016014298
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C5 H7 N2 +, C9 H21 O6 P2 -'
_chemical_formula_moiety         'C9 H21 O6 P2, C5 H7 N2'
_chemical_formula_sum            'C14 H28 N2 O6 P2'
_chemical_formula_weight         382.32
_chemical_name_systematic
;
4-Aminopyridinium
hydrogen (9-phosphonononyl)phosphonate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                97.956(4)
_cell_angle_beta                 98.767(4)
_cell_angle_gamma                94.309(5)
_cell_formula_units_Z            2
_cell_length_a                   6.7275(4)
_cell_length_b                   6.8963(4)
_cell_length_c                   20.0643(10)
_cell_measurement_reflns_used    6853
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      35.26
_cell_measurement_theta_min      3.00
_cell_volume                     906.73(9)
_computing_cell_refinement
;
X-Area (Stoe & Cie, 2002)
;
_computing_data_collection
;
X-Area (Stoe & Cie, 2002)
;
_computing_data_reduction
;
X-Area (Stoe & Cie, 2002)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2015)
;
_computing_structure_refinement
;
<i>SHELXL-2014/7</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            8855
_diffrn_reflns_theta_full        27.497
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         2.997
_exptl_absorpt_coefficient_mu    0.272
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_description       platelet
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.332
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.033
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.358
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         4131
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0378
_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^)+(0.0110P)^2^+1.1100P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0786
_reflns_number_gt                3674
_reflns_number_total             4131
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7610sup1.cif
_cod_data_source_block           I
_cod_database_code               2241855
_cod_database_fobs_code          2241855
_shelx_hkl_checksum              63362
_shelx_res_checksum              28677