Intermolecular interactions in 2,5-dimethylpyrazinium tetrabromidothallate(III)
Al-Far, Rawhi; Ali, Basem Fares; Acta Crystallographica Section E 63 (2007) m2242–m2243; doi:10.1107/S1600536807036513

data_2214723
_publ_section_title
;
 Intermolecular interactions in 2,5-dimethylpyrazinium
 tetrabromidothallate(III)
;
_journal_coeditor_code           HK2276
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2242
_journal_page_last               m2243
_journal_paper_doi               10.1107/S1600536807036513
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(C6 H10 N2) [Tl Br4]'
_chemical_formula_moiety         'C6 H10 N2 +, Br4 Tl -'
_chemical_formula_sum            'C6 H10 Br4 N2 Tl'
_chemical_formula_weight         634.14
_chemical_name_common            (DiMepyH2).TlBr4(III)
_chemical_name_systematic
;
2,5-dimethylpyrazinium tetrabromidothallate(III)
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_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                 90.010(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.747(2)
_cell_length_b                   14.6689(7)
_cell_length_c                   6.9651(7)
_cell_measurement_reflns_used    1290
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.25
_cell_measurement_theta_min      1.82
_cell_volume                     689.3(2)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2004)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4843
_diffrn_reflns_theta_full        25.23
_diffrn_reflns_theta_max         25.23
_diffrn_reflns_theta_min         2.92
_diffrn_standards_decay_%        <0.01
_exptl_absorpt_coefficient_mu    23.273
_exptl_absorpt_correction_T_max  0.192
_exptl_absorpt_correction_T_min  0.074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.055
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             562
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.558
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.864
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         1304
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.864
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0264
_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^)+(0.0135P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0476
_refine_ls_wR_factor_ref         0.0488
_reflns_number_gt                1290
_reflns_number_total             1304
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2276.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2214723
_cod_database_fobs_code          2214723