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_4334433
_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            'C30 H42 F24 N8 P4'
_chemical_formula_weight         1094.60
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 91.592(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.2619(6)
_cell_length_b                   9.1305(6)
_cell_length_c                   23.0678(14)
_cell_measurement_reflns_used    3288
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.92
_cell_measurement_theta_min      2.20
_cell_volume                     2160.5(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    PLATON
_computing_publication_material  'MERCURY 2.2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0631
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            23874
_diffrn_reflns_theta_full        24.82
_diffrn_reflns_theta_max         24.82
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.315
_exptl_absorpt_correction_T_max  0.9632
_exptl_absorpt_correction_T_min  0.9455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.777
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0.0009(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         3713
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0502
_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^)+(0.0567P)^2^+1.9048P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1181
_refine_ls_wR_factor_ref         0.1303
_reflns_number_gt                2659
_reflns_number_total             3713
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302184h_si_002_3.cif
_cod_data_source_block           L3.4PF6
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_database_code               4334433