Bis[5-(pyridin-2-yl)pyrazine-2-carbonitrile-κ^2^<i>N</i>^4^,<i>N</i>^5^](trifluoroacetato-κ<i>O</i>)silver(I)
Li, Jing; Jia, Xiao Cuan; Qi, Jun; Liu, Yuan Yuan; Ding, Yu; Acta Crystallographica Section E 68 (2012) m1329–; doi:10.1107/S1600536812040846

data_2236798
_publ_section_title
;
 Bis[5-(pyridin-2-yl)pyrazine-2-carbonitrile-\k^2^<i>N</i>^4^,<i>N</i>^5^](trifluoroacetato-\k<i>O</i>)silver(I)
;
_journal_coeditor_code           ZS2235
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1329
_journal_paper_doi               10.1107/S1600536812040846
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ag (C10 H6 N4)2 (C2 F3 O2)]'
_chemical_formula_moiety         'C22 H12 Ag F3 N8 O2'
_chemical_formula_sum            'C22 H12 Ag F3 N8 O2'
_chemical_formula_weight         585.27
_chemical_name_systematic
;
Bis[5-(pyridin-2-yl)pyrazine-2-carbonitrile-\k^2^<i>N</i>^4^,<i>N</i>^5^]
(trifluoroacetato-\k<i>O</i>)silver(I)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.5237(16)
_cell_length_b                   14.9638(18)
_cell_length_c                   23.845(3)
_cell_measurement_reflns_used    254
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      1.61
_cell_volume                     4468.6(10)
_computing_cell_refinement       '<i>APEX2</i> and <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  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            24472
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.61
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.966
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.968
_refine_diff_density_min         -0.638
_refine_ls_abs_structure_details 'Flack (1983), 3488 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.10(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         7881
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0674P)^2^+4.5918P] P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1291
_reflns_number_gt                6180
_reflns_number_total             7881
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2235.cif
_cod_data_source_block           I
_cod_database_code               2236798
_cod_database_fobs_code          2236798