Tris(3-amino-5,6-dimethyl-1,2,4-triazine-κ<i>N</i>^2^)silver(I) trifluromethanesulfonate–3-amino-5,6-dimethyl-1,2,4-triazine (1/1)
Jiang, Yu-Hang; Cui, Li-Na; Huang, Xu; Jin, Qiong-Hua; Zhang, Cun-Lin; Acta Crystallographica Section E 67 (2011) m1526–m1527; doi:10.1107/S1600536811040748

data_2232280
_publ_section_title
;
 Tris(3-amino-5,6-dimethyl-1,2,4-triazine-\k<i>N</i>^2^)silver(I)
 trifluromethanesulfonate--3-amino-5,6-dimethyl-1,2,4-triazine (1/1)
;
_journal_coeditor_code           HB6434
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1526
_journal_page_last               m1527
_journal_paper_doi               10.1107/S1600536811040748
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ag (C5 H8 N4)3] (C F3 O3 S), C5 H8 N4'
_chemical_formula_moiety         'C15 H24 Ag N12 +, C F3 O3 S -, C5 H8 N4'
_chemical_formula_sum            'C21 H32 Ag F3 N16 O3 S'
_chemical_formula_weight         753.56
_chemical_name_systematic
;
Tris(3-amino-5,6-dimethyl-1,2,4-triazine-\k<i>N</i>^2^)silver(I)
trifluromethanesulfonate--3-amino-5,6-dimethyl-1,2,4-triazine (1/1)
;
_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                76.7350(10)
_cell_angle_beta                 72.5650(10)
_cell_angle_gamma                81.201(2)
_cell_formula_units_Z            4
_cell_length_a                   13.9357(14)
_cell_length_b                   15.1693(15)
_cell_length_c                   16.2257(17)
_cell_measurement_reflns_used    2772
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.88
_cell_measurement_theta_min      2.68
_cell_volume                     3172.0(6)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \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  0.0512
_diffrn_reflns_av_sigmaI/netI    0.1303
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16692
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    0.772
_exptl_absorpt_correction_T_max  0.8425
_exptl_absorpt_correction_T_min  0.7228
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.911
_refine_diff_density_min         -0.617
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     827
_refine_ls_number_reflns         11051
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1562
_refine_ls_R_factor_gt           0.0687
_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^)+(0.0693P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1493
_refine_ls_wR_factor_ref         0.1917
_reflns_number_gt                4939
_reflns_number_total             11051
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6434.cif
_cod_data_source_block           I
_cod_database_code               2232280
_cod_database_fobs_code          2232280