(2-Phenylethyl)ammonium tetrabromothallate(III)
M. Abdi; F. Zouari; N. Chniba-Boudjada; P. Bordet; A. Ben Salah; Acta Crystallographica Section E 61 (2005) m240–m241; doi:10.1107/S1600536804033070

data_2205047
_publ_section_title
;
 (2-Phenylethyl)ammonium tetrabromothallate(III)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m240
_journal_page_last               m241
_journal_paper_doi               10.1107/S1600536804033070
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '(C8 H12 N) [Tl Br4]'
_chemical_formula_moiety         'C8 H12 N +, Br4 Tl -'
_chemical_formula_sum            'C8 H12 Br4 N Tl'
_chemical_formula_weight         646.177
_chemical_name_systematic
;
(2-Phenylethyl)ammonium tetrabromothallate(III)
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 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                   17.9440(10)
_cell_length_b                   11.9692(6)
_cell_length_c                   6.9072(3)
_cell_measurement_reflns_used    1924
_cell_measurement_temperature    298
_cell_measurement_theta_max      18.4
_cell_measurement_theta_min      3.1
_cell_volume                     1483.50(13)
_computing_cell_refinement       'DIRAX/LSQ (Duisenberg & Schreurs, 2000)'
_computing_data_collection       KappaCCD
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           AgK\a
_diffrn_reflns_av_R_equivalents  0.0820
_diffrn_reflns_av_sigmaI/netI    0.0910
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6988
_diffrn_reflns_theta_full        21.40
_diffrn_reflns_theta_max         21.40
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    11.705
_exptl_absorpt_correction_T_max  0.288
_exptl_absorpt_correction_T_min  0.139
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.895
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelipiped
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.523
_refine_diff_density_min         -1.667
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.02(4)
_refine_ls_extinction_coef       0.0081(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         3190
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0511
_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^)+(0.0638P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1316
_reflns_number_gt                2167
_reflns_number_total             3190
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn6172.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C8 H12 Br4 N Tl '
_cod_database_code               2205047
_cod_database_fobs_code          2205047