2,6-Diaminopyridinium tetraphenylborate–1,2-bis(5,7-dimethyl-1,8-naphthyridin-2-yl)diazene (1/1)
Mudraboyina, Bhanu P.; Wang, Hong-Bo; Newbury, Roaxanne; Wisner, James A.; Acta Crystallographica Section E 67 (2011) o1222–; doi:10.1107/S1600536811012943

data_2229991
_publ_section_title
;
 2,6-Diaminopyridinium
 tetraphenylborate--1,2-bis(5,7-dimethyl-1,8-naphthyridin-2-yl)diazene
 (1/1)
;
_journal_coeditor_code           GW2100
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1222
_journal_paper_doi               10.1107/S1600536811012943
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C5 H8 N3 +, C24 H20 B1 -, C20 H18 N6'
_chemical_formula_moiety         'C5 H8 N3 +, C24 H20 B1 -, C20 H18 N6'
_chemical_formula_sum            'C49 H46 B N9'
_chemical_formula_weight         771.76
_chemical_name_systematic
;
2,6-Diaminopyridinium
tetraphenylborate--1,2-bis(5,7-dimethyl-1,8-naphthyridin-2-yl)diazene (1/1)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.623(5)
_cell_angle_beta                 104.266(5)
_cell_angle_gamma                101.876(5)
_cell_formula_units_Z            2
_cell_length_a                   9.2700(8)
_cell_length_b                   14.5143(10)
_cell_length_c                   15.9754(13)
_cell_measurement_reflns_used    4472
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.31
_cell_measurement_theta_min      2.33
_cell_volume                     2023.8(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.1767
_diffrn_reflns_av_sigmaI/netI    0.0769
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            109361
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.9979
_exptl_absorpt_correction_T_min  0.9930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.279
_refine_diff_density_min         -0.246
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         7416
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1365
_refine_ls_R_factor_gt           0.0605
_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^)+(0.0614P)^2^+1.9563P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1291
_refine_ls_wR_factor_ref         0.1661
_reflns_number_gt                4071
_reflns_number_total             7416
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            gw2100.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P -1   '
_cod_original_formula_sum        'C49 H46 B1 N9'
_cod_database_code               2229991
_cod_database_fobs_code          2229991