Bis(di-2-pyridylamine-κ^2^<i>N</i>^2^,<i>N</i>^2'^)silver(I) trifluoromethanesulfonate: polar arrangement of trifluoromethanesulfonate anions in a pseudo-centrosymmetric framework of coordination cations
Żyto, Magdalena; Wicher, Barbara; Gdaniec, Maria; Acta Crystallographica Section C 66 (2010) m355–m357; doi:10.1107/S0108270110044070

data_2017804
_publ_section_title
;
 Bis(di-2-pyridylamine-\k^2^<i>N</i>^2^,<i>N</i>^2'^)silver(I)
 trifluoromethanesulfonate: polar arrangement of trifluoromethanesulfonate
 anions in a pseudo-centrosymmetric framework of coordination cations
;
_journal_coeditor_code           FA3242
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m355
_journal_page_last               m357
_journal_paper_doi               10.1107/S0108270110044070
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ag (C10 H9 N2)2] C F3 S O3'
_chemical_formula_moiety         'C20 H18 Ag N6 +, C F3 O3 S -'
_chemical_formula_sum            'C21 H18 Ag F3 N6 O3 S'
_chemical_formula_weight         599.34
_chemical_name_systematic
;
Bis(di-2-pyridylamine-\k^2^<i>N</i>^2^,<i>N</i>^2'^)silver(I)
trifluoromethanesulfonate
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_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                 107.527(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.1215(4)
_cell_length_b                   13.2206(3)
_cell_length_c                   11.9113(3)
_cell_measurement_reflns_used    12067
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      27.77648
_cell_measurement_theta_min      1.91
_cell_volume                     2270.70(10)
_computing_cell_refinement
;
CrysAlis CCD (Oxford Diffraction, 2007)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2007)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2007)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 8.1929
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'Kuma KM-4-CCD (\k geometry)'
_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  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18407
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.79
_diffrn_reflns_theta_min         4.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.042
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_correction_T_min  0.735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.642
_refine_ls_abs_structure_details 'Flack (1983), Friedel pairs 3456'
_refine_ls_abs_structure_Flack   0.009(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         8833
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0248
_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^)+(0.0283P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0488
_refine_ls_wR_factor_ref         0.0543
_reflns_number_gt                7362
_reflns_number_total             8833
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa3242.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               2017804
_cod_database_fobs_code          2017804