Anion-π Interactions as Controlling Elements in Self-Assembly Reactions of Ag(I) Complexes with π-Acidic Aromatic Rings
Brandi L. Schottel; Helen T. Chifotides; Mikhail Shatruk; Abdellatif Chouai; Lisa M. Pérez; John Bacsa; Kim R. Dunbar; Journal of the American Chemical Society 128 (2006) 5895–5912; doi:10.1021/ja0606273

data_4110574
_publ_contact_author_address
; 
Department of Chemistry
Texas A&M University
PO Box 30012 
College Station 
Texas 77842-3012 
USA
;
_publ_contact_author_email       bschottel@mail.chem.tamu.edu
_publ_contact_author_fax         (979)8457177
_publ_contact_author_name        'Schottel, Brandi'
_publ_contact_author_phone       (979)8621485
_publ_section_title
;
 Anion-\p Interactions as Controlling Elements in Self-Assembly Reactions
 of Ag(I) Complexes with \p-Acidic Aromatic Rings
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5895
_journal_page_last               5912
_journal_paper_doi               10.1021/ja0606273
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C40 H30 Ag2 F12 N20 Sb2'
_chemical_formula_weight         1478.08
_chemical_name_common            '[Ag2(bptz)3][SbF6]2 . 2CH3CN'
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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            4
_cell_length_a                   25.673(9)
_cell_length_b                   8.201(3)
_cell_length_c                   23.108(10)
_cell_measurement_reflns_used    1698
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      24.69
_cell_measurement_theta_min      2.37
_cell_volume                     4865(3)
_computing_cell_refinement       'SMART V5.625 (Bruker, 2000)'
_computing_data_collection       'SMART V5.625 (Bruker, 2000)'
_computing_data_reduction        'SAINT V6.32 (Bruker, 2001)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'SMART APEX CCD area-detector'
_diffrn_measurement_method       'profile data from \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  0.1601
_diffrn_reflns_av_sigmaI/netI    0.2099
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            12037
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    1.994
_exptl_absorpt_correction_T_max  0.8730
_exptl_absorpt_correction_T_min  0.5421
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.03  (Bruker, 2003)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.018
_exptl_crystal_description       needle
_exptl_crystal_F_000             2856
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.401
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         4617
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.2145
_refine_ls_R_factor_gt           0.0996
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0743P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1839
_refine_ls_wR_factor_ref         0.2281
_reflns_number_gt                2135
_reflns_number_total             4617
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0606273si20060203_043726.cif
_cod_data_source_block           c:\structures\bs008\work\bs0081m
_cod_database_code               4110574