Self-assembled supramolecular sheet- and channel-type frameworks in the <i>p</i>-phenetidinium hydrogen phthalate and cyclohexylaminium hydrogen phthalate hemihydrate salts
Jagan, R.; Sivakumar, K.; Acta Crystallographica Section C 67 (2011) o373–o377; doi:10.1107/S010827011103246X

data_2018263
_publ_section_title
;
 Self-assembled supramolecular sheet- and channel-type frameworks in the
 <i>p</i>-phenetidinium hydrogen phthalate and cyclohexylaminium hydrogen
 phthalate hemihydrate salts
;
_journal_coeditor_code           TP3002
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o373
_journal_page_last               o377
_journal_paper_doi               10.1107/S010827011103246X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C8 H12 N O + , C8 H5 O4 -'
_chemical_formula_moiety         'C8 H12 N O +, C8 H5 O4 -'
_chemical_formula_sum            'C16 H17 N O5'
_chemical_formula_weight         303.31
_chemical_name_common            '<i>p</i>-phenetidinium hydrogen phthalate'
_chemical_name_systematic
;
4-ethoxyanilinium 2-carboxybenzoate
;
_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                89.6700(10)
_cell_angle_beta                 84.9470(10)
_cell_angle_gamma                86.7080(10)
_cell_formula_units_Z            2
_cell_length_a                   3.99830(10)
_cell_length_b                   9.2595(2)
_cell_length_c                   19.8227(5)
_cell_measurement_reflns_used    9421
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      33.63
_cell_measurement_theta_min      2.06
_cell_volume                     729.82(3)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 2004)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD area-detector'
_diffrn_measurement_method       '\w and \f'
_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  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0160
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            16579
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.03
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  0.9796
_exptl_absorpt_correction_T_min  0.9047
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3350
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0539P)^2^+0.2188P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1235
_reflns_number_gt                2780
_reflns_number_total             3350
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tp3002.cif
_cod_data_source_block           I
_cod_database_code               2018263
_cod_database_fobs_code          2018263