Bis(4-ethylanilinium) 4,5-dichlorophthalate
Büyükgüngör, Orhan; Odabaşoğlu, Mustafa; Acta Crystallographica Section E 63 (2007) o4376–o4377; doi:10.1107/S1600536807050490

data_2215731
_publ_section_title
;
 Bis(4-ethylanilinium) 4,5-dichlorophthalate
;
_journal_coeditor_code           AT2423
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4376
_journal_page_last               o4377
_journal_paper_doi               10.1107/S1600536807050490
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '2C7 H7 F3 N+, C8 H3 Cl2 O4 2-'
_chemical_formula_moiety         '2(C8 H12 N+), C8 H3 Cl2 O4 2-'
_chemical_formula_sum            'C24 H27 Cl2 N2 O4'
_chemical_formula_weight         478.38
_chemical_name_systematic
;
Bis(4-ethylanilinium) 4,5-dichlorophthalate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.133(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.9642(16)
_cell_length_b                   11.8744(8)
_cell_length_c                   11.8783(11)
_cell_measurement_reflns_used    16318
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      2.11
_cell_volume                     2330.2(4)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS2'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_av_sigmaI/netI    0.0640
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16318
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.312
_exptl_absorpt_correction_T_max  0.9316
_exptl_absorpt_correction_T_min  0.8277
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.780
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.230
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.286
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         4585
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.928
_refine_ls_R_factor_all          0.0981
_refine_ls_R_factor_gt           0.0524
_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^)+(0.0797P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1281
_refine_ls_wR_factor_ref         0.1451
_reflns_number_gt                2666
_reflns_number_total             4585
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2423.cif
_cod_data_source_block           I
_cod_original_cell_volume        2330.2(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2215731
_cod_database_fobs_code          2215731