2,5-Bis(pyridinium-2-yl)-3,6-bis(2-pyridyl)pyrazine bis[tetrachloridoaurate(III)]
Abedi, Anita; Dabbaghi, Azra; Amani, Vahid; Acta Crystallographica Section E 67 (2011) m1375–m1376; doi:10.1107/S1600536811036208

data_2231925
_publ_section_title
;
 2,5-Bis(pyridinium-2-yl)-3,6-bis(2-pyridyl)pyrazine
 bis[tetrachloridoaurate(III)]
;
_journal_coeditor_code           HY2466
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1375
_journal_page_last               m1376
_journal_paper_doi               10.1107/S1600536811036208
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '(C24 H18 N6) [Au Cl4]2'
_chemical_formula_moiety         'C24 H18 N6 2+, 2(Au Cl4 -)'
_chemical_formula_sum            'C24 H18 Au2 Cl8 N6'
_chemical_formula_weight         1067.98
_chemical_name_common
;
2,5-Bis(2-pyridinium)-3,6-bis(2-pyridyl)pyrazine bis[tetrachloridoaurate(III)]
;
_chemical_name_systematic
;
2,5-Bis(pyridinium-2-yl)-3,6-bis(2-pyridyl)pyrazine
bis[tetrachloridoaurate(III)]
;
_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                79.6692(13)
_cell_angle_beta                 78.7378(12)
_cell_angle_gamma                88.8600(13)
_cell_formula_units_Z            1
_cell_length_a                   7.2847(6)
_cell_length_b                   9.6611(8)
_cell_length_c                   10.6263(9)
_cell_measurement_reflns_used    336
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.0
_cell_measurement_theta_min      3.0
_cell_volume                     721.48(10)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8652
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    10.926
_exptl_absorpt_correction_T_max  0.110
_exptl_absorpt_correction_T_min  0.080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             498
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.763
_refine_diff_density_min         -1.356
_refine_ls_extinction_coef       0.0137(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         3821
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0221
_refine_ls_R_factor_gt           0.0189
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0278P)^2^+0.1485P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0484
_refine_ls_wR_factor_ref         0.0498
_reflns_number_gt                3395
_reflns_number_total             3821
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2466.cif
_cod_data_source_block           I
_cod_database_code               2231925
_cod_database_fobs_code          2231925