Role of Wingtip Substituents on Benzene-Platform-Based Tetrapodal Ligands toward the Formation of a Self-Assembled Silver Carbene Cage
B. Nisar Ahamed; Ranjan Dutta; Pradyut Ghosh; Inorganic Chemistry 52 (2013) 4269–4276; doi:10.1021/ic302184h

data_4334434
_publ_section_title
;
 Role of Wingtip Substituents on Benzene-Platform-Based Tetrapodal Ligands
 toward the Formation of a Self-Assembled Silver Carbene Cage
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4269
_journal_page_last               4276
_journal_paper_doi               10.1021/ic302184h
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C13 H13 Ag F6 N4 P'
_chemical_formula_weight         478.11
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_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                 91.400(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9599(5)
_cell_length_b                   12.4841(7)
_cell_length_c                   14.9233(8)
_cell_measurement_reflns_used    2871
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.57
_cell_measurement_theta_min      2.73
_cell_volume                     1668.77(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'MERCURY 2.3'
_computing_publication_material  'ORTEP 3V.2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0494
_diffrn_reflns_av_sigmaI/netI    0.0302
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18831
_diffrn_reflns_theta_full        24.73
_diffrn_reflns_theta_max         24.73
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    1.370
_exptl_absorpt_correction_T_max  0.8983
_exptl_absorpt_correction_T_min  0.7712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.903
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.066
_refine_diff_density_min         -0.801
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         2846
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0587
_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^)+(0.1510P)^2^+1.7877P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1810
_refine_ls_wR_factor_ref         0.2118
_reflns_number_gt                1997
_reflns_number_total             2846
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302184h_si_002_4.cif
_cod_data_source_block           Complex1
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_database_code               4334434