Bis(acetonitrile-κ<i>N</i>)hexakis(μ~2~-4-amino-3,5-dimethyl-1,2,4-triazole-κ^2^<i>N</i>^1^:<i>N</i>^2^)tetrasilver(I) tetrakis(trifluoromethanesulfonate) acetonitrile disolvate
Wang, Ying-Li; Yang, Guang; Ng, Seik Weng; Acta Crystallographica Section E 63 (2007) m1801–m1801; doi:10.1107/S1600536807026360

data_2214080
_publ_section_title
;Bis(acetonitrile-\k<i>N</i>)hexakis(\m~2~-4-amino-3,5-dimethyl-1,2,4-triazole-\k^2^<i>N</i>^1^:<i>N</i>^2^)tetrasilver(I)
 tetrakis(trifluoromethanesulfonate) acetonitrile disolvate
;
_journal_coeditor_code           BT2378
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1801
_journal_page_last               m1801
_journal_paper_doi               10.1107/S1600536807026360
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Ag4 (C4 H8 N4)6 (C2 H3 N)2] (C F3 O3 S)4 , 2C2 H3 N'
_chemical_formula_moiety         'C28 H54 Ag4 N26 4+ , 4C F3 S O3 - , 2C2 H3 N'
_chemical_formula_sum            'C36 H60 Ag4 F12 N28 O12 S4'
_chemical_formula_weight         1864.84
_chemical_name_systematic
;
Bis(acetonitrile-\k<i>N</i>)hexakis(\m~2~-4-amino-3,5-dimethyl-1,2,4-\
triazole-\k^2^<i>N</i>^1^:<i>N</i>^2^)tetrasilver(I)
tetrakis(trifluoromethanesulfonate) acetonitrile disolvate
;
_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                108.59(2)
_cell_angle_beta                 92.84(2)
_cell_angle_gamma                108.68(2)
_cell_formula_units_Z            1
_cell_length_a                   12.110(3)
_cell_length_b                   12.695(3)
_cell_length_c                   13.001(3)
_cell_measurement_reflns_used    12901
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     1768.9(8)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'publCIF (Westrip, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_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  0.046
_diffrn_reflns_av_sigmaI/netI    0.062
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17453
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.2
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.310
_exptl_absorpt_correction_T_max  0.790
_exptl_absorpt_correction_T_min  0.294
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.27
_refine_diff_density_min         -1.07
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         8026
_refine_ls_number_restraints     150
_refine_ls_restrained_S_all      1.10
_refine_ls_R_factor_all          0.097
_refine_ls_R_factor_gt           0.074
_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^)+(0.1356P)^2^+1.8203P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.217
_refine_ls_wR_factor_ref         0.239
_reflns_number_gt                5532
_reflns_number_total             8026
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2378.cif
_cod_data_source_block           I
_cod_original_cell_volume        1768.9(7)
_cod_database_code               2214080
_cod_database_fobs_code          2214080