<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_2017096
_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          'C8 H14 N2 2+, 2B F4 -'
_chemical_formula_moiety         'C8 H14 N2 2+, 2(B F4 -)'
_chemical_formula_sum            'C8 H14 B2 F8 N2'
_chemical_formula_weight         311.83
_chemical_name_systematic
;
<i>N</i>,<i>N</i>'-Diethyldipyrazinium bis(tetrafluoroborate)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 102.346(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.324(3)
_cell_length_b                   6.2281(17)
_cell_length_c                   11.987(4)
_cell_measurement_reflns_used    117
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.45
_cell_measurement_theta_min      3.71
_cell_volume                     680.0(4)
_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 0.990
_diffrn_measured_fraction_theta_max 0.966
_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  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7346
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.52
_diffrn_reflns_theta_min         2.52
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.166
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.383
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         2000
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.1007
_refine_ls_R_factor_gt           0.0618
_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^)+(0.0852P)^2^+0.0899P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1446
_refine_ls_wR_factor_ref         0.1673
_reflns_number_gt                1272
_reflns_number_total             2000
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg3186.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2017096
_cod_database_fobs_code          2017096