##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
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#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
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##############################################################################
                                             
data_global
_audit_creation_method     'maXus'
_journal_date_recd_electronic     2004-10-21
_journal_date_accepted     2004-12-13
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2005
_journal_volume     61
_journal_issue      2
_journal_page_first     m240
_journal_page_last     m241
_journal_paper_category     EM
_publ_contact_author_name     'M. Abdi'
_publ_contact_author_address
; Laboratoire de Sciences des Materiaux et de l'environnement.
 Faculte des Sciences de Sfax.
 Tunisie.
;
_publ_contact_author_email     'abdi_monia@yahoo.fr '
_publ_contact_author_fax     ' '
_publ_contact_author_phone     ' '
_publ_section_title
;
(2-Phenylethyl)ammonium tetrabromothallate(III)
;
loop_
    _publ_author_name
    _publ_author_address
    'M. Abdi'
;
Laboratoire de Sciences des Materiaux et d'Environnement
Faculte des Sciences de Sfax
Tunisia
;
    'F. Zouari'
;
Laboratoire de Sciences des Materiaux et d'Environnement
Faculte des Sciences de Sfax
Tunisia
;
    'N. Chniba-Boudjada'
;
Laboratoire de Cristallographie CNRS
BP166
38042 Grenoble Cedex 9
France
;
    'P. Bordet'
;
Laboratoire de Cristallographie CNRS
BP166
38042 Grenoble Cedex 9
France
;
    'A. Ben Salah'
;
Laboratoire de Sciences des Materiaux et d'Environnement
Faculte des Sciences de Sfax
Tunisia
;
data_I
_chemical_name_systematic
;
(2-Phenylethyl)ammonium tetrabromothallate(III)
;
_chemical_formula_moiety     'C8 H12 N +, Br4 Tl -'
_chemical_formula_sum     'C8 H12 Br4 N Tl '
_chemical_formula_iupac     '(C8 H12 N) [Tl Br4]'
_chemical_formula_weight     646.177
_symmetry_cell_setting     orthorhombic
_symmetry_space_group_name_H-M     'P n a 21'
_symmetry_space_group_name_Hall     'P 2c -2n'
loop_
    _symmetry_equiv_pos_as_xyz
    '+X,+Y,+Z'
    '-X,-Y,+Z+ 1/2'
    '-X+ 1/2,+Y+ 1/2,+Z+ 1/2'
    '+X+ 1/2,-Y+ 1/2,+Z'
_cell_length_a     17.9440(10)
_cell_length_b     11.9692(6)
_cell_length_c     6.9072(3)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     1483.50(13)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     1924
_cell_measurement_theta_min     3.1
_cell_measurement_theta_max     18.4
_cell_measurement_temperature     298
_exptl_crystal_description     parallelipiped
_exptl_crystal_colour     yellow
_exptl_crystal_size_max     0.52
_exptl_crystal_size_mid     0.13
_exptl_crystal_size_min     0.12
_exptl_crystal_density_diffrn     2.895
_exptl_crystal_density_method     'not measured'
_exptl_absorpt_coefficient_mu     11.705
_exptl_absorpt_correction_type     integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_absorpt_correction_T_min     0.139
_exptl_absorpt_correction_T_max     0.288
_exptl_special_details
;
?
;
_diffrn_radiation_type     AgK\a
loop_
    _diffrn_radiation_wavelength
    0.56085
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_measurement_device     'Nonius KappaCCD'
_diffrn_measurement_method     'CCD'
_diffrn_reflns_number     6988
_diffrn_reflns_av_R_equivalents     0.0820
_diffrn_reflns_av_sigmaI/netI     0.0910
_diffrn_reflns_theta_min     3.01
_diffrn_reflns_theta_max     21.40
_diffrn_reflns_theta_full     21.40
_diffrn_measured_fraction_theta_max     0.978
_diffrn_measured_fraction_theta_full     0.978
_diffrn_reflns_limit_h_min     -23
_diffrn_reflns_limit_h_max     23
_diffrn_reflns_limit_k_min     -12
_diffrn_reflns_limit_k_max     15
_diffrn_reflns_limit_l_min     -8
_diffrn_reflns_limit_l_max     8
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total     3190
_reflns_number_gt     2167
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0989
_refine_ls_R_factor_gt     0.0511
_refine_ls_wR_factor_gt     0.1070
_refine_ls_wR_factor_ref     0.1316
_refine_ls_goodness_of_fit_ref     1.030
_refine_ls_restrained_S_all     1.029
_refine_ls_number_reflns     3190
_refine_ls_number_parameters     128
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
             'calc w = 1/[σ²(Fo²)+(0.0638P)²] where P = (Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     1.523
_refine_diff_density_min     -1.667
_refine_ls_extinction_method     SHELXL97
_refine_ls_extinction_coef     0.0081(6)
_refine_ls_extinction_expression
                                  'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_abs_structure_details     'Flack (1983)'
_refine_ls_abs_structure_Flack     0.02(4)
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0015 0.0009
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Br' 'Br' 0.1811 1.6452
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N' 0.0030 0.0019
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Tl' 'Tl' -1.0117 6.6090
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'KappaCCD'
_computing_cell_refinement     'DIRAX/LSQ (Duisenberg & Schreurs, 2000)'
_computing_data_reduction     'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution     'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'ORTEPII (Johnson, 1976)'
_computing_publication_material     SHELXL97
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    _atom_site_type_symbol
    C1 0.4144(10) 0.2725(15) 0.922(3) 0.049(5) Uani d . 1 . . C
    C8 0.3830(10) 0.3765(18) 0.482(3) 0.057(6) Uani d . 1 . . C
    C7 0.4119(17) 0.4432(18) 0.339(3) 0.074(8) Uani d . 1 . . C
    C6 0.4848(17) 0.431(2) 0.286(3) 0.072(7) Uani d . 1 . . C
    C5 0.5266(12) 0.343(2) 0.365(3) 0.062(6) Uani d . 1 . . C
    C4 0.4969(10) 0.2838(16) 0.512(3) 0.051(5) Uani d . 1 . . C
    N 0.3875(10) 0.1965(13) 1.082(2) 0.059(4) Uani d . 1 . . N
    C2 0.3938(10) 0.2219(16) 0.731(2) 0.045(4) Uani d . 1 . . C
    C3 0.4246(7) 0.2951(13) 0.570(3) 0.032(3) Uani d . 1 . . C
    Br2 0.16729(10) 0.42333(17) 0.4239(3) 0.0547(5) Uani d . 1 . . Br
    Br3 0.26472(13) 0.5524(2) -0.0808(4) 0.0710(6) Uani d . 1 . . Br
    Br4 0.04493(9) 0.47275(18) -0.0879(3) 0.0505(5) Uani d . 1 . . Br
    Br1 0.19706(13) 0.21593(19) -0.0509(4) 0.0704(6) Uani d . 1 . . Br
    Tl 0.17097(3) 0.41572(5) 0.05576(10) 0.0412(2) Uani d . 1 . . Tl
    H1A 0.4673 0.2843 0.9286 0.059 Uiso d R 1 . . H
    H1B 0.3892 0.3430 0.9311 0.059 Uiso d R 1 . . H
    H8 0.3335 0.3872 0.5320 0.069 Uiso d R 1 . . H
    H7 0.3787 0.4945 0.2755 0.088 Uiso d R 1 . . H
    H6 0.5072 0.4825 0.1959 0.086 Uiso d R 1 . . H
    H5 0.5761 0.3318 0.3160 0.074 Uiso d R 1 . . H
    H4 0.5268 0.2283 0.5757 0.061 Uiso d R 1 . . H
    HA 0.3989 0.2291 1.2059 0.071 Uiso d R 1 . . H
    HB 0.4128 0.1262 1.0701 0.071 Uiso d R 1 . . H
    HC 0.3346 0.1849 1.0726 0.071 Uiso d R 1 . . H
    H2A 0.4159 0.1488 0.7260 0.054 Uiso d R 1 . . H
    H2B 0.3407 0.2155 0.7196 0.054 Uiso d R 1 . . H
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    C1 0.077(12) 0.033(11) 0.036(8) -0.024(9) 0.006(9) 0.002(9)
    C8 0.045(10) 0.065(15) 0.062(12) 0.030(10) -0.015(8) -0.032(10)
    C7 0.15(2) 0.034(13) 0.041(10) 0.016(14) -0.022(14) 0.009(9)
    C6 0.12(2) 0.063(17) 0.034(11) -0.040(15) 0.010(12) -0.011(10)
    C5 0.061(12) 0.070(17) 0.054(12) -0.008(12) 0.011(9) -0.022(11)
    C4 0.063(11) 0.038(12) 0.050(13) -0.012(9) 0.000(8) -0.004(8)
    N 0.091(10) 0.045(9) 0.041(9) -0.009(8) -0.007(9) 0.011(8)
    C2 0.052(9) 0.050(12) 0.032(8) -0.013(8) 0.003(8) -0.007(9)
    C3 0.031(6) 0.038(9) 0.026(7) 0.003(6) -0.004(8) 0.003(10)
    Br2 0.0598(11) 0.0650(15) 0.0393(9) 0.0037(9) -0.0021(9) 0.0001(10)
    Br3 0.0702(12) 0.0749(16) 0.0679(12) -0.0246(12) 0.0139(12) 0.0049(13)
    Br4 0.0465(8) 0.0582(12) 0.0470(8) 0.0039(9) -0.0062(9) -0.0034(10)
    Br1 0.0815(13) 0.0450(13) 0.0848(15) 0.0085(11) 0.0086(13) -0.0126(12)
    Tl 0.0410(3) 0.0417(4) 0.0409(3) 0.0007(3) 0.0023(4) -0.0011(5)
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    C1 C2 . 1.50(3) yes
    C1 N . 1.51(2) yes
    C8 C7 . 1.37(3) yes
    C8 C3 . 1.37(2) yes
    C7 C6 . 1.37(4) yes
    C6 C5 . 1.41(4) yes
    C5 C4 . 1.35(3) yes
    C4 C3 . 1.36(2) yes
    C2 C3 . 1.52(2) yes
    Br2 Tl . 2.545(2) yes
    Br3 Tl . 2.528(2) yes
    Br4 Tl . 2.562(2) yes
    Br1 Tl . 2.545(2) yes
    C1 H1A . 0.9601 no
    C1 H1B . 0.9599 no
    C8 H8 . 0.9600 no
    C7 H7 . 0.9600 no
    C6 H6 . 0.9600 no
    C5 H5 . 0.9601 no
    C4 H4 . 0.9599 no
    N HA . 0.9600 no
    N HB . 0.9599 no
    N HC . 0.9603 no
    C2 H2A . 0.9601 no
    C2 H2B . 0.9599 no
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    C2 C1 N . . 108.9(14) yes
    C7 C8 C3 . . 121.8(19) yes
    C8 C7 C6 . . 120(2) yes
    C7 C6 C5 . . 119(2) yes
    C4 C5 C6 . . 118(2) yes
    C3 C4 C5 . . 123(2) yes
    C1 C2 C3 . . 108.7(13) yes
    C4 C3 C8 . . 117.3(18) yes
    C4 C3 C2 . . 120.3(15) yes
    C8 C3 C2 . . 122.4(15) yes
    Br3 Tl Br2 . . 111.52(8) yes
    Br3 Tl Br1 . . 112.17(8) yes
    Br2 Tl Br1 . . 109.12(8) yes
    Br3 Tl Br4 . . 105.68(8) yes
    Br2 Tl Br4 . . 110.76(7) yes
    Br1 Tl Br4 . . 107.49(8) yes
    C2 C1 H1A . . 110.3 no
    N C1 H1A . . 111.6 no
    C2 C1 H1B . . 107.3 no
    N C1 H1B . . 109.1 no
    H1A C1 H1B . . 109.5 no
    C7 C8 H8 . . 121.9 no
    C3 C8 H8 . . 116.2 no
    C8 C7 H7 . . 117.9 no
    C6 C7 H7 . . 122.5 no
    C7 C6 H6 . . 120.4 no
    C5 C6 H6 . . 120.6 no
    C4 C5 H5 . . 124.2 no
    C6 C5 H5 . . 117.2 no
    C3 C4 H4 . . 117.8 no
    C5 C4 H4 . . 119.0 no
    C1 N HA . . 109.8 no
    C1 N HB . . 108.1 no
    HA N HB . . 109.5 no
    C1 N HC . . 110.6 no
    HA N HC . . 109.5 no
    HB N HC . . 109.5 no
    C1 C2 H2A . . 107.3 no
    C3 C2 H2A . . 110.5 no
    C1 C2 H2B . . 110.5 no
    C3 C2 H2B . . 110.4 no
    H2A C2 H2B . . 109.5 no
