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_4110571
_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            'C60 H52 Ag4 F24 N20 O8 P4'
_chemical_formula_weight         2192.58
_chemical_name_common            '[Ag4(bppn)4][PF6]4.4CH3NO2'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 115.972(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.316(3)
_cell_length_b                   14.2368(18)
_cell_length_c                   25.069(3)
_cell_measurement_temperature    273(2)
_cell_volume                     7481.1(16)
_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      273(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.1080
_diffrn_reflns_av_sigmaI/netI    0.0909
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            42690
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    1.245
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.03  (Bruker, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.947
_exptl_crystal_description       block
_exptl_crystal_F_000             4320
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.898
_refine_diff_density_min         -0.833
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         8547
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.1231
_refine_ls_R_factor_gt           0.0702
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0169P)^2^+30.7473P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.1038
_reflns_number_gt                5691
_reflns_number_total             8547
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0606273si20060126_070005.cif
_cod_data_source_block           f:\structures\brandi\5bs7a3\work\backup\5bs7a3m
_cod_original_cell_volume        7481.2(16)
_cod_database_code               4110571