2-Carboxy-1-(3-nitrophenyl)ethanaminium perchlorate
Liang, Wen-Xian; Li, Yan; Wang, Gang; Qu, Zhi-Rong; Acta Crystallographica Section E 66 (2010) o117–; doi:10.1107/S1600536809051319

data_2224755
_publ_section_title
;
 2-Carboxy-1-(3-nitrophenyl)ethanaminium perchlorate
;
_journal_coeditor_code           RZ2399
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o117
_journal_paper_doi               10.1107/S1600536809051319
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C9 H11 N2 O4 +, Cl O4 -'
_chemical_formula_moiety         'C9 H11 N2 O4 +, Cl O4 -'
_chemical_formula_sum            'C9 H11 Cl N2 O8'
_chemical_formula_weight         310.65
_chemical_name_systematic
;
2-Carboxy-1-(3-nitrophenyl)ethanaminium perchlorate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.745(3)
_cell_angle_beta                 99.780(7)
_cell_angle_gamma                116.323(4)
_cell_formula_units_Z            2
_cell_length_a                   7.5932(8)
_cell_length_b                   7.88430(10)
_cell_length_c                   11.8615(6)
_cell_measurement_reflns_used    1641
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.449
_cell_measurement_theta_min      3.0701
_cell_volume                     617.11(8)
_computing_cell_refinement       'CrystalClear (Rigaku 2005)'
_computing_data_collection       'CrystalClear (Rigaku 2005)'
_computing_data_reduction        'CrystalClear (Rigaku 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku SCXmini'
_diffrn_measurement_method       'CCD Profile fitting'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0704
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6395
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    0.352
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.4500
_exptl_crystal_size_mid          0.3000
_exptl_crystal_size_min          0.1500
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.530
_refine_ls_extinction_coef       0.00140(10)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2799
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.1023
_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^)+(0.1426P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1580
_refine_ls_wR_factor_ref         0.2373
_reflns_number_gt                1732
_reflns_number_total             2799
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            rz2399.cif
_cod_data_source_block           I
_cod_original_cell_volume        617.11(7)
_cod_database_code               2224755
_cod_database_fobs_code          2224755