Argentivorous Molecules Bearing Two Aromatic Side-Arms: Ag±π and CH-π Interactions in the Solid State and in Solution
Yoichi Habata; Aya Taniguchi; Mari Ikeda; Takao Hiraoka; Noriko Matsuyama; Sakiko Otsuka; Shunsuke Kuwahara; Inorganic Chemistry 52 (2013) 2542–2549; doi:10.1021/ic302511e

data_4334013
_publ_section_title
;
 Argentivorous Molecules Bearing Two Aromatic Side-Arms: Ag+-\p and CH-\p
 Interactions in the Solid State and in Solution
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2542
_journal_page_last               2549
_journal_paper_doi               10.1021/ic302511e
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C44 H42 Cu F6 N4 O7 S2'
_chemical_formula_weight         980.48
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 108.536(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9581(8)
_cell_length_b                   16.6195(10)
_cell_length_c                   20.0520(11)
_cell_measurement_temperature    90
_cell_volume                     4094.3(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0737
_diffrn_reflns_av_sigmaI/netI    0.0897
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            30203
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.722
_exptl_absorpt_correction_T_max  0.9126
_exptl_absorpt_correction_T_min  0.8141
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1996'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_description       block
_exptl_crystal_F_000             2020
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     593
_refine_ls_number_reflns         10184
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0613
_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^)+(0.0552P)^2^+1.2534P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1352
_reflns_number_gt                7069
_reflns_number_total             10184
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302511e_si_002_10.cif
_cod_data_source_block           7a_CuOTf2
_cod_database_code               4334013