Multipoint Recognition of Ditopic Aromatic Guest Molecules via Ag-π Interactions within a Dimetal Macrocycle.
Omoto, Kenichiro; Tashiro, Shohei; Kuritani, Masumi; Shionoya, Mitsuhiko; Journal of the American Chemical Society  (2014) 141216134140000–; doi:10.1021/ja5106249

data_4123138
_publ_section_title
;
 Multipoint Recognition of Ditopic Aromatic Guest Molecules via Ag-\p
 Interactions within a Dimetal Macrocycle.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              141216134140000
_journal_paper_doi               10.1021/ja5106249
_journal_year                    2014
_chemical_formula_moiety         'C96 H64 Ag2 N4, 2(F6 Sb)'
_chemical_formula_sum            'C48 H32 Ag F6 N2 Sb'
_chemical_formula_weight         980.40
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                86.4763(8)
_cell_angle_beta                 88.5529(8)
_cell_angle_gamma                71.3157(7)
_cell_formula_units_Z            2
_cell_length_a                   12.2864(3)
_cell_length_b                   12.6957(3)
_cell_length_c                   12.8907(4)
_cell_measurement_reflns_used    15439
_cell_measurement_temperature    93
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.17
_cell_volume                     1901.14(9)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18470
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.291
_exptl_absorpt_correction_T_max  0.772
_exptl_absorpt_correction_T_min  0.587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             972.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.640
_refine_diff_density_min         -0.910
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     523
_refine_ls_number_reflns         8492
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0290
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0282P)^2^+3.9325P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0763
_reflns_number_gt                7276
_reflns_number_total             8492
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja5106249_si_004.cif
_cod_data_source_block           AgL2pcp
_cod_database_code               4123138