(2-Phenylethyl)ammonium chloride
Arkenbout, Anne H.; Meetsma, Auke; Palstra, Thomas T. M.; Acta Crystallographica Section E 63 (2007) o2987–o2987; doi:10.1107/S1600536807024245

data_2213936
_publ_contact_author_address
;
Crystal Structure Center, Chemical Physics,
Zernike Institute for Advanced Materials,
University of Groningen,
Nijenborgh 4,
NL-9747 AG Groningen, The Netherlands.
;
_publ_contact_author_email       A.Meetsma@rug.nl
_publ_contact_author_fax         '+31 50 3634441'
_publ_contact_author_name        'Dr A. Meetsma'
_publ_contact_author_phone       '+31 50 3634368'
_publ_section_title
;
 (2-Phenylethyl)ammonium chloride
;
_journal_coeditor_code           RK2013
_journal_date_accepted           2007-05-16
_journal_date_recd_electronic    2007-04-26
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2987
_journal_page_last               o2987
_journal_paper_category          QO
_journal_paper_doi               10.1107/S1600536807024245
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C8 H12 N+ .Cl-'
_chemical_formula_moiety         'C8 H12 N, Cl'
_chemical_formula_sum            'C8 H12 Cl N'
_chemical_formula_weight         157.64
_chemical_name_systematic
;
(2-Phenyl)ethylammonium chloride
;
_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   difmap
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   direct
_audit_creation_method
;
 PLATON <TABLE ACC> option    (version :: 250307)
 SHELXL97-2 & Manual Editing
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.5354(6)
_cell_length_b                   5.8868(8)
_cell_length_c                   31.991(4)
_cell_measurement_reflns_used    4595
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      3.18
_cell_volume                     854.13(19)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2006)'
_computing_data_collection       'SMART (Bruker, 2006)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006) and PLATON (Spek, 2003)
;
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
;
DIRDIF-99 (Beurskens <i>et al.</i>,  1999)
;
_diffrn_ambient_temperature      100.0(10)
_diffrn_detector_area_resol_mean 66.06
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type
;
Bruker Smart Apex CCD area detector
;
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'parallel mounted graphite'
_diffrn_radiation_source         'fine focus sealed Siemens Mo tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            6845
_diffrn_reflns_reduction_process
;
 Intensity data were corrected for Lorentz and polarization
  effects, decay and absorption and reduced to F~o~^2^
  using SAINT-Plus & SADABS (Bruker, 2006).
;
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         3.52
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.373
_exptl_absorpt_correction_T_max  0.9420
_exptl_absorpt_correction_T_min  0.8191
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2006)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.207
_refine_ls_abs_structure_details
;
The absolute structure of the molecule was
 determined by Flack's x refinement
 (Flack & Bernardinelli, 1999, 2000)
;
_refine_ls_abs_structure_Flack   0.00(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         1884
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0270
_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^)+(0.0331P)^2^+0.2312P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0714
_reflns_number_gt                1818
_reflns_number_total             1884
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2013.cif
_cod_data_source_block           I
_cod_database_code               2213936
_cod_database_fobs_code          2213936