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_2018264
_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          'C6 H14 N + , C8 H5 O4 - , 0.5H2 O'
_chemical_formula_moiety         'C6 H14 N +, C8 H5 O4 -, 0.5(H2 O)'
_chemical_formula_sum            'C14 H20 N O4.5'
_chemical_formula_weight         274.31
_chemical_name_common
'cyclohexylaminium hydrogen phthalate hemihydrate'
_chemical_name_systematic
;
cyclohexylaminium 2-carboxybenzoate hemihydrate
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.9402(4)
_cell_length_b                   14.1463(3)
_cell_length_c                   11.6407(2)
_cell_measurement_reflns_used    7955
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      29.26
_cell_measurement_theta_min      2.40
_cell_volume                     2789.59(10)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            37264
_diffrn_reflns_theta_full        31.30
_diffrn_reflns_theta_max         31.30
_diffrn_reflns_theta_min         2.40
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  0.9808
_exptl_absorpt_correction_T_min  0.9114
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.261
_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     186
_refine_ls_number_reflns         4565
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0478
_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^)+(0.0694P)^2^+0.5135P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1474
_reflns_number_gt                2931
_reflns_number_total             4565
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tp3002.cif
_cod_data_source_block           II
_cod_original_formula_sum        'C14 H20 N O4.50'
_cod_database_code               2018264
_cod_database_fobs_code          2018264