2-(3,4-Dimethoxyphenyl)ethylammonium 3,5-dinitrobenzoate
Ohba, Shigeru; Ito, Yoshikatsu; Acta Crystallographica Section E 58 (2002) o588–o589; doi:10.1107/S1600536802007304

data_2201043
_publ_section_title
;
 2-(3,4-Dimethoxyphenyl)ethylammonium 3,5-dinitrobenzoate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o588
_journal_page_last               o589
_journal_paper_doi               10.1107/S1600536802007304
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C10 H16 N O2 1+, C7 H3 N2 O6 1-'
_chemical_formula_moiety         'C10 H16 N O2 1+, C7 H3 N2 O6 1-'
_chemical_formula_sum            'C17 H19 N3 O8'
_chemical_formula_weight         393.35
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                106.451(10)
_cell_angle_beta                 101.240(9)
_cell_angle_gamma                94.890(8)
_cell_formula_units_Z            2
_cell_length_a                   10.0546(9)
_cell_length_b                   10.9344(13)
_cell_length_c                   9.0112(14)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    250.0(10)
_cell_measurement_theta_max      29.4
_cell_measurement_theta_min      25.2
_cell_volume                     921.5(2)
_computing_cell_refinement       'WinAFC Diffractometer Control Software'
_computing_data_collection
'WinAFC Diffractometer Control Software (Rigaku, 1999)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1999)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.063
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4022
_diffrn_reflns_theta_full        65
_diffrn_reflns_theta_max         75.0
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.978
_exptl_absorpt_correction_T_max  0.741
_exptl_absorpt_correction_T_min  0.582
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Coppens et al., 1965)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.25
_refine_ls_extinction_coef       0.0042(7)
_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   1.11
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     266
_refine_ls_number_reflns         3362
_refine_ls_R_factor_gt           0.044
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0606P)^2^+0.3459P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.125
_reflns_number_gt                3229
_reflns_number_total             3362
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6143.cif
_cod_data_source_block           I
_cod_database_code               2201043