2-Carboxy-1-phenylethanaminium perchlorate
Li, Xiu-Zhi; Li, Hui; Qu, Zhi-Rong; Acta Crystallographica Section E 65 (2009) o1214–; doi:10.1107/S1600536809016171

data_2222048
_publ_section_title
;
 2-Carboxy-1-phenylethanaminium perchlorate
;
_journal_coeditor_code           HK2675
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1214
_journal_paper_doi               10.1107/S1600536809016171
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C9 H12 N O2 +, Cl1 O4 -'
_chemical_formula_moiety         'C9 H12 N O2 +, Cl1 O4 -'
_chemical_formula_sum            'C9 H12 Cl N O6'
_chemical_formula_weight         265.65
_chemical_name_systematic
;
2-Carboxy-1-phenylethanaminium perchlorate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c 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            8
_cell_length_a                   6.6583(13)
_cell_length_b                   13.826(3)
_cell_length_c                   24.300(5)
_cell_measurement_reflns_used    1979
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.4449
_cell_measurement_theta_min      3.0701
_cell_volume                     2237.0(8)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2005)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0581
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            21012
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    0.359
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.4500
_exptl_crystal_size_mid          0.3500
_exptl_crystal_size_min          0.1200
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.372
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2560
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0526
_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^)+(0.0351P)^2^+1.6729P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1103
_reflns_number_gt                1966
_reflns_number_total             2560
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2675.cif
_cod_data_source_block           I
_cod_database_code               2222048
_cod_database_fobs_code          2222048