2,3-Dimethylquinoxalinium dibromide
Al-Far, Rawhi; Ali, Basem Fares; Acta Crystallographica Section E 63 (2007) o2530–o2532; doi:10.1107/S1600536807018247

data_2213585
_publ_section_title
;
 2,3-Dimethylquinoxalinium dibromide
;
_journal_coeditor_code           SU2013
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2530
_journal_page_last               o2532
_journal_paper_doi               10.1107/S1600536807018247
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C10 H12 N2 2+ , 2Br -'
_chemical_formula_moiety         'C10 H12 N2 2+ , 2Br -'
_chemical_formula_sum            'C10 H12 Br2 N2'
_chemical_formula_weight         320.02
_chemical_name_systematic
;
2,3-Dimethylquinoxalinium dibromide
;
_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                 118.929(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.920(4)
_cell_length_b                   6.582(3)
_cell_length_c                   9.998(4)
_cell_measurement_reflns_used    1126
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      29.25
_cell_measurement_theta_min      2.32
_cell_volume                     571.3(4)
_computing_cell_refinement       'SAINT-Plus  (Bruker, 2006)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2004)'
_diffrn_ambient_temperature      297(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker/Siemens SMART APEX'
_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  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1576
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.33
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.057
_exptl_absorpt_correction_T_max  0.5293
_exptl_absorpt_correction_T_min  0.1838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(TWINABS; Sheldrick, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.860
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.282
_refine_diff_density_min         -1.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     86
_refine_ls_number_reflns         1560
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0692
_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^)+(0.1277P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1852
_refine_ls_wR_factor_ref         0.1910
_reflns_number_gt                1126
_reflns_number_total             1126
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2013.cif
_cod_data_source_block           I
_cod_original_cell_volume        571.4(4)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2213585
_cod_database_fobs_code          2213585