2-[3-(2-Pyridyl)pyrazin-2-yl]pyridinium tetrachloridoaurate(III)
Yıldırım, Sema Öztürk; Akkurt, Mehmet; Safari, Nasser; Amani, Vahid; McKee, Vickie; Acta Crystallographica Section E 65 (2009) m491–m492; doi:10.1107/S1600536809012264

data_2221745
_publ_section_title
;
 2-[3-(2-Pyridyl)pyrazin-2-yl]pyridinium tetrachloridoaurate(III)
;
_journal_coeditor_code           IS2406
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m491
_journal_page_last               m492
_journal_paper_doi               10.1107/S1600536809012264
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '(C14 H11 N4) [Au Cl4]'
_chemical_formula_moiety         'C14 H11 N4 +, Au Cl4 -'
_chemical_formula_sum            'C14 H11 Au Cl4 N4'
_chemical_formula_weight         574.04
_chemical_name_systematic
;
2-[3-(2-Pyridyl)pyrazin-2-yl]pyridinium tetrachloridoaurate(III)
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 90.3800(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.4098(6)
_cell_length_b                   15.5188(13)
_cell_length_c                   14.6197(12)
_cell_measurement_reflns_used    6388
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.43
_cell_measurement_theta_min      2.62
_cell_volume                     1681.1(2)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19688
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        31.00
_diffrn_reflns_theta_max         31.00
_diffrn_reflns_theta_min         1.91
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.389
_exptl_absorpt_correction_T_max  0.430
_exptl_absorpt_correction_T_min  0.238
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.268
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.090
_refine_diff_density_max         1.192
_refine_diff_density_min         -0.587
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         5261
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0238
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.025P)^2^], where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0486
_refine_ls_wR_factor_ref         0.0519
_reflns_number_gt                4363
_reflns_number_total             5261
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2406.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2221745
_cod_database_fobs_code          2221745