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_4334014
_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            'C38 H40 Cl2 Hg N4'
_chemical_formula_weight         824.23
_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                 104.577(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.1820(19)
_cell_length_b                   7.6862(6)
_cell_length_c                   20.9636(16)
_cell_measurement_temperature    90
_cell_volume                     3459.1(5)
_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  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            12417
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    4.637
_exptl_absorpt_correction_T_max  0.4891
_exptl_absorpt_correction_T_min  0.2480
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS; Sheldrick, 1996'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_description       block
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.18
_refine_diff_density_max         7.255
_refine_diff_density_min         -1.891
_refine_diff_density_rms         0.280
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         4305
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.185
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0515
_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^)+(0.0633P)^2^+91.9860P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1420
_refine_ls_wR_factor_ref         0.1424
_reflns_number_gt                4225
_reflns_number_total             4305
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302511e_si_002_11.cif
_cod_data_source_block           6a_HgCl2
_cod_database_code               4334014