2-(3,4-Dihydroxyphenyl)ethylammonium 3,5-dinitrobenzoate
Ohba, Shigeru; Ito, Yoshikatsu; Acta Crystallographica Section E 58 (2002) o586–o587; doi:10.1107/S1600536802007298

data_2201042
_publ_section_title
;
 2-(3,4-Dihydroxyphenyl)ethylammonium 3,5-dinitrobenzoate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o586
_journal_page_last               o587
_journal_paper_doi               10.1107/S1600536802007298
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C8 H12 N O2 1+, C7 H3 N2 O6 1-'
_chemical_formula_moiety         'C8 H12 N O2 1+, C7 H3 N2 O6 1-'
_chemical_formula_sum            'C15 H15 N3 O8'
_chemical_formula_weight         365.30
_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                103.233(6)
_cell_angle_beta                 97.756(7)
_cell_angle_gamma                113.585(8)
_cell_formula_units_Z            2
_cell_length_a                   11.3920(10)
_cell_length_b                   11.6440(10)
_cell_length_c                   6.7552(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    250.0(10)
_cell_measurement_theta_max      29.0
_cell_measurement_theta_min      25.4
_cell_volume                     773.21(12)
_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 0.947
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.076
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3648
_diffrn_reflns_theta_full        60
_diffrn_reflns_theta_max         75.0
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        3.0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.118
_exptl_absorpt_correction_T_max  0.903
_exptl_absorpt_correction_T_min  0.740
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Coppens et al., 1965)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3025
_refine_ls_R_factor_gt           0.037
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0614P)^2^+0.2307P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.118
_reflns_number_gt                2625
_reflns_number_total             3025
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6142.cif
_cod_data_source_block           I
_cod_original_cell_volume        773.20(10)
_cod_database_code               2201042