(<i>R</i>)-1-Phenylethanaminium bromide
Andreas Fischer; Acta Crystallographica Section E 62 (2006) o2556–o2557; doi:10.1107/S1600536806019362

data_2209324
_publ_section_title
;
 (<i>R</i>)-1-Phenylethanaminium bromide
;
_journal_coeditor_code           SJ2077
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2556
_journal_page_last               o2557
_journal_paper_doi               10.1107/S1600536806019362
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C8 H12 N +, Br -'
_chemical_formula_moiety         'C8 H12 N +, Br -'
_chemical_formula_sum            'C8 H12 Br N'
_chemical_formula_weight         202.100
_chemical_name_systematic
;
(R)-1-Phenylethanaminium 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_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.5319(9)
_cell_length_b                   8.6962(14)
_cell_length_c                   19.364(4)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    297
_cell_measurement_theta_max      18.6
_cell_measurement_theta_min      4.2
_cell_volume                     931.5(3)
_computing_cell_refinement       'DIRAX/LSQ (Duisenberg, 1992)'
_computing_data_collection       'Collect (Nonius, 1999)'
_computing_data_reduction        'EvalCCD (Duisenberg <i>et al.</i>,  2003)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'maXus (Mackay <i>et al.</i>,  1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_reflns_av_R_equivalents  0.116
_diffrn_reflns_av_sigmaI/netI    0.057
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17585
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         4.7
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.345
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.345
_refine_ls_abs_structure_details 'Flack (1983), 845 Friedel pairs'
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.16
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         2122
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.16
_refine_ls_R_factor_all          0.088
_refine_ls_R_factor_gt           0.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0116P)^2^+0.763P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.071
_refine_ls_wR_factor_ref         0.081
_reflns_number_gt                1500
_reflns_number_total             2122
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2077.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C8 H12 Br N '
_cod_database_code               2209324
_cod_database_fobs_code          2209324