Bis[5-(2-pyridyl)pyrazine-2-carbonitrile]silver(I) tetrafluoridoborate
Wang, Zi-Jia; Zhang, Fan; Wan, Chong-Qing; Acta Crystallographica Section E 66 (2010) m1232–m1233; doi:10.1107/S1600536810035178

data_2227156
_publ_section_title
;
 Bis[5-(2-pyridyl)pyrazine-2-carbonitrile]silver(I) tetrafluoridoborate
;
_journal_coeditor_code           BG2359
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1232
_journal_page_last               m1233
_journal_paper_doi               10.1107/S1600536810035178
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ag (C10 H6 N4)2] B F4'
_chemical_formula_moiety         'C20 H12 Ag N8 +, B F4 -'
_chemical_formula_sum            'C20 H12 Ag B F4 N8'
_chemical_formula_weight         559.06
_chemical_name_systematic
;
Bis[5-(2-pyridyl)pyrazine-2-carbonitrile]silver(I) tetrafluoridoborate
;
_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           SHELXL97
_cell_angle_alpha                104.168(3)
_cell_angle_beta                 90.789(2)
_cell_angle_gamma                101.429(3)
_cell_formula_units_Z            2
_cell_length_a                   7.8144(12)
_cell_length_b                   11.2492(16)
_cell_length_c                   12.2697(18)
_cell_measurement_reflns_used    255
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      1.90
_cell_volume                     1022.8(3)
_computing_cell_refinement       'APEX2 and 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) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0166
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7178
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    1.049
_exptl_absorpt_correction_T_max  0.783410
_exptl_absorpt_correction_T_min  0.614921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.954
_refine_diff_density_min         -0.731
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4986
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0383
_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^)+(0.0606P)^2^+0.3679P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1106
_reflns_number_gt                3929
_reflns_number_total             4986
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bg2359.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               2227156
_cod_database_fobs_code          2227156