Bis[5-(pyridin-2-yl)pyrazine-2-carbonitrile-κ^2^<i>N</i>^4^,<i>N</i>^5^]silver hexafluoridophosphate
Wang, Zi Jia; Acta Crystallographica Section E 68 (2012) m5–; doi:10.1107/S1600536811051403

data_2233096
_publ_section_title
;
 Bis[5-(pyridin-2-yl)pyrazine-2-carbonitrile-\k^2^<i>N</i>^4^,<i>N</i>^5^]silver
 hexafluoridophosphate
;
_journal_coeditor_code           BT5734
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m5
_journal_paper_doi               10.1107/S1600536811051403
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ag (C10 H6 N4)2] P F6'
_chemical_formula_moiety         'C20 H12 Ag N8 +, P F6 -'
_chemical_formula_sum            'C20 H12 Ag F6 N8 P'
_chemical_formula_weight         617.22
_chemical_name_systematic
;
Bis[5-(pyridin-2-yl)pyrazine-2-carbonitrile-\k^2^<i>N</i>^4^,<i>N</i>^5^]silver
hexafluoridophosphate
;
_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                77.023(2)
_cell_angle_beta                 86.926(2)
_cell_angle_gamma                84.809(2)
_cell_formula_units_Z            2
_cell_length_a                   8.8989(9)
_cell_length_b                   9.1711(10)
_cell_length_c                   14.0804(15)
_cell_measurement_reflns_used    252
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.29
_cell_volume                     1114.5(2)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2007)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2007)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2007)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008) and <i>PLATON</i> (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 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  0.0165
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8106
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    1.054
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.860967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.709
_refine_diff_density_min         -0.368
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5438
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0318
_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^)+(0.0427P)^2^+0.4779P]  P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0903
_reflns_number_gt                4544
_reflns_number_total             5438
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5734.cif
_cod_data_source_block           I
_cod_database_code               2233096
_cod_database_fobs_code          2233096