Tetramethylammonium hydrogen 4,5-dichlorophthalate
Bozkurt, Esat; Kartal, İbrahim; Odabaşoğlu, Mustafa; Büyükgüngör, Orhan; Acta Crystallographica Section E 62 (2006) o4258–o4260; doi:10.1107/S1600536806034660

data_2210464
_publ_section_title
;
 Tetramethylammonium hydrogen 4,5-dichlorophthalate
;
_journal_coeditor_code           AT2096
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4258
_journal_page_last               o4260
_journal_paper_doi               10.1107/S1600536806034660
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C4 H12 N +, C8 H3 Cl2 O4 -'
_chemical_formula_moiety         'C4 H12 N +, C8 H3 Cl2 O4 -'
_chemical_formula_sum            'C12 H15 Cl2 N O4'
_chemical_formula_weight         308.15
_chemical_name_systematic
;
Tetramethylammonium hydrogen 4,5-dichlorophthalate
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2800(6)
_cell_length_b                   6.9120(3)
_cell_length_c                   19.0486(10)
_cell_measurement_reflns_used    18405
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.63
_cell_measurement_theta_min      2.14
_cell_volume                     1353.51(12)
_computing_cell_refinement       X-AREA
_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  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18362
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.488
_exptl_absorpt_correction_T_max  0.9314
_exptl_absorpt_correction_T_min  0.7834
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.660
_exptl_crystal_size_mid          0.353
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.213
_refine_ls_extinction_coef       0.026(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         1449
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+1+0.2573P+(0.0562P)^2^] where P = 0.33Fo^2^ + 0.67Fc^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.0954
_reflns_number_gt                1239
_reflns_number_total             1449
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2096.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P 2ac 2n '
_cod_database_code               2210464
_cod_database_fobs_code          2210464