Bis[μ-8-(pyrimidin-2-ylsulfanylmethyl)quinoline-κ^2^<i>N</i>,<i>S</i>]bis[(acetonitrile)silver(I)] bis(trifluoromethanesulfonate)
Song, Rui-Feng; Wang, Yu-Hong; Li, Jian-Rong; Acta Crystallographica Section E 62 (2006) m3437–m3438; doi:10.1107/S1600536806048525

data_2211300
_publ_section_title
;Bis[\m-8-(pyrimidin-2-ylsulfanylmethyl)quinoline-\k^2^<i>N</i>,<i>S</i>]bis[(acetonitrile)silver(I)]
 bis(trifluoromethanesulfonate)
;
_journal_coeditor_code           BI2101
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3437
_journal_page_last               m3438
_journal_paper_doi               10.1107/S1600536806048525
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
;
[Ag2 (C14 H11 N3 S)2 (C2 H3 N)2 ] (C F3 O3 S)2
;
_chemical_formula_moiety         'C32 H28 Ag2 N8 S2 2+, 2(C F3 O3 S -)'
_chemical_formula_sum            'C34 H28 Ag2 F6 N8 O6 S4'
_chemical_formula_weight         1102.62
_chemical_name_systematic
;
Bis[\m-8-(pyrimidin-2-ylsulfanylmethyl)quinoline-
\k^2^N,S]bis[(acetonitrile)silver(I)] bis(trifluoromethanesulfonate)
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.579(3)
_cell_length_b                   21.579(3)
_cell_length_c                   17.342(5)
_cell_measurement_reflns_used    927
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.501
_cell_measurement_theta_min      3.60
_cell_volume                     8075(3)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART 1000 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  0.0434
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22965
_diffrn_reflns_theta_full        26.45
_diffrn_reflns_theta_max         26.45
_diffrn_reflns_theta_min         1.89
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.260
_exptl_absorpt_correction_T_max  0.720
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4384
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.426
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4145
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0378
_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^)+(0.0452P)^2^+13.311P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.1013
_reflns_number_gt                2830
_reflns_number_total             4145
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2101.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               2211300
_cod_database_fobs_code          2211300