Supramolecular association in proton-transfer adducts containing benzamidinium cations. II. Concomitant polymorphs of the molecular salt of 2,6-dimethoxybenzoic acid with benzamidine
Irrera, Simona; Ortaggi, Giancarlo; Portalone, Gustavo; Acta Crystallographica Section C 68 (2012) o447–o451; doi:10.1107/S010827011204067X

data_2018675
_publ_section_title
;
 Supramolecular association in proton-transfer adducts containing
 benzamidinium cations. II. Concomitant polymorphs of the molecular salt
 of 2,6-dimethoxybenzoic acid with benzamidine
;
_journal_coeditor_code           UK3051
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o447
_journal_page_last               o451
_journal_paper_doi               10.1107/S010827011204067X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C7 H9 N2 +, C9 H9 O4 -'
_chemical_formula_moiety         'C7 H9 N2 +, C9 H9 O4 -'
_chemical_formula_sum            'C16 H18 N2 O4'
_chemical_formula_weight         302.32
_chemical_name_systematic
;
Benzamidinidium 2,6-dimethoxybenzoate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.000
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.89210(10)
_cell_length_b                   10.44710(10)
_cell_length_c                   15.1403(2)
_cell_measurement_reflns_used    116123
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      32.5680
_cell_measurement_theta_min      2.8168
_cell_volume                     1564.66(3)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 16.0696
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Oxford Xcalibur S CCD area-detector'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0110
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            327892
_diffrn_reflns_theta_full        32.62
_diffrn_reflns_theta_max         32.62
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.98572
_exptl_absorpt_correction_T_min  0.93456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'small prism'
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3175
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.188
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0579
_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^)+(0.0886P)^2^+0.1272P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1521
_refine_ls_wR_factor_ref         0.1560
_reflns_number_gt                2872
_reflns_number_total             3175
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            uk3051.cif
_cod_data_source_block           II
_cod_original_cell_volume        1564.65(3)
_cod_database_code               2018675
_cod_database_fobs_code          2018675