2-Phenylethylammonium bromide
Rademeyer, Melanie; Acta Crystallographica Section E 63 (2007) o221–o223; doi:10.1107/S1600536806051488

data_2211727
_publ_section_title
;
 2-Phenylethylammonium bromide
;
_journal_coeditor_code           BI2104
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o221
_journal_page_last               o223
_journal_paper_doi               10.1107/S1600536806051488
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C8 H12 N +, Br -'
_chemical_formula_moiety         'C8 H12 N +, Br -'
_chemical_formula_sum            'C8 H12 Br N'
_chemical_formula_weight         202.10
_chemical_name_systematic
;
2-Phenylethylammonium bromide
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                   4.6871(4)
_cell_length_b                   6.1419(4)
_cell_length_c                   32.047(2)
_cell_measurement_reflns_used    4396
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      31.95
_cell_measurement_theta_min      3.81
_cell_volume                     922.56(11)
_computing_cell_refinement       'CrysAlisRED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and MERCURY (Bruno <i>et al.</i>,  2002)'
_computing_publication_material
'PLATON (Spek, 2003) and WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Oxford Diffraction Excalibur2 CCD'
_diffrn_measurement_method       \w-2\q
_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  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            9448
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.02
_diffrn_reflns_theta_min         3.81
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.387
_exptl_absorpt_correction_T_max  0.419
_exptl_absorpt_correction_T_min  0.340
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.859
_refine_ls_abs_structure_details 'Flack (1983), 1047 Friedel pairs'
_refine_ls_abs_structure_Flack   0.029(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         2958
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0257P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0570
_refine_ls_wR_factor_ref         0.0593
_reflns_number_gt                2063
_reflns_number_total             2958
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2104.cif
_cod_data_source_block           I
_cod_original_cell_volume        922.56(12)
_cod_database_code               2211727
_cod_database_fobs_code          2211727