Dimethylpyrazinium tetrabromidoferrate(II): Br···aryl···Br and Br···Br intermolecular interactions
Al-Far, Rawhi; Ali, Basem Fares; Acta Crystallographica Section E 63 (2007) m1701–m1701; doi:10.1107/S1600536807023070

data_2213834
_publ_section_title
;
 Dimethylpyrazinium tetrabromidoferrate(II):
 Br&#x00B7;&#x00B7;&#x00B7;aryl&#x00B7;&#x00B7;&#x00B7;Br and
 Br&#x00B7;&#x00B7;&#x00B7;Br intermolecular interactions
;
_journal_coeditor_code           HK2247
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1701
_journal_page_last               m1701
_journal_paper_doi               10.1107/S1600536807023070
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(C6 H10 N2) '[Fe Br4]''
_chemical_formula_moiety         'C6 H10 N2 2+, Br4 Fe 2-'
_chemical_formula_sum            'C6 H10 Br4 Fe N2'
_chemical_formula_weight         485.61
_chemical_name_common            '[DMepyrazineH2].FeBr4'
_chemical_name_systematic
;
Dimethylpyrazinium tetrabromidoferrate(II)
;
_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                 90.92(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.6591(13)
_cell_length_b                   14.352(3)
_cell_length_c                   6.8583(14)
_cell_measurement_reflns_used    1974
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.8764
_cell_measurement_theta_min      2.9693
_cell_volume                     655.4(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'SHELXTL (Bruker, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       dtintegrate.ref
_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  0.0841
_diffrn_reflns_av_sigmaI/netI    0.0614
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5269
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    13.306
_exptl_absorpt_correction_T_max  0.262
_exptl_absorpt_correction_T_min  0.103
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(Shape Tracing Software; REFERENCE?)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.915
_refine_ls_extinction_coef       0.032(3)
_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   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         1213
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0601P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1127
_reflns_number_gt                856
_reflns_number_total             1213
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2247.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2213834
_cod_database_fobs_code          2213834