<i>N</i>,<i>N</i>'-Dimethylpyrazinediium bis(tetrafluoroborate) and <i>N</i>,<i>N</i>'-diethylpyrazinediium bis(tetrafluoroborate): new examples of anion–π triads
Lu, Jianjiang; Jalilov, Almaz S.; Kochi, Jay K.; Acta Crystallographica Section C 65 (2009) o226–o228; doi:10.1107/S0108270109005277

data_2017095
_publ_section_title
;
 <i>N</i>,<i>N</i>'-Dimethylpyrazinediium bis(tetrafluoroborate) and
 <i>N</i>,<i>N</i>'-diethylpyrazinediium bis(tetrafluoroborate): new
 examples of anion--\p triads
;
_journal_coeditor_code           GG3186
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o226
_journal_page_last               o228
_journal_paper_doi               10.1107/S0108270109005277
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C6 H10 N2 2+, 2B F4 -'
_chemical_formula_moiety         'C6 H10 N2 2+, 2(B F4 -)'
_chemical_formula_sum            'C6 H10 B2 F8 N2'
_chemical_formula_weight         283.78
_chemical_name_systematic
;
<i>N</i>,<i>N</i>'-Dimethyldipyrazinium bis(tetrafluoroborate)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 103.557(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.6227(14)
_cell_length_b                   14.884(4)
_cell_length_c                   6.7419(17)
_cell_measurement_reflns_used    2068
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.49
_cell_measurement_theta_min      2.74
_cell_volume                     548.5(2)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction
'SAINT (Bruker, 2003) and SADABS (Bruker, 2003)'
_computing_molecular_graphics    'XP (Bruker, 1999)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and XCIF (Bruker, 1999)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device       'Bruker SMART'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5874
_diffrn_reflns_theta_full        29.90
_diffrn_reflns_theta_max         30.54
_diffrn_reflns_theta_min         2.74
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.197
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             284
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.344
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         1617
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0477
_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^)+(0.0592P)^2^+0.2138P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1234
_refine_ls_wR_factor_ref         0.1314
_reflns_number_gt                1331
_reflns_number_total             1617
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg3186.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2017095
_cod_database_fobs_code          2017095