Self-Assembled Supramolecular Clusters Based on Phosphines and Coinage Metals: Tetrahedra, Helicates, and Mesocates
Sang Ho Lim; Seth M. Cohen; Inorganic Chemistry 52 (2013) 7862–7872; doi:10.1021/ic302840x

data_4335427
_publ_section_title
;
 Self-Assembled Supramolecular Clusters Based on Phosphines and Coinage
 Metals: Tetrahedra, Helicates, and Mesocates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7862
_journal_page_last               7872
_journal_paper_doi               10.1021/ic302840x
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C264 H180 Ag4 I4 P12, 2(C H2 Cl2)'
_chemical_formula_sum            'C266 H184 Ag4 Cl4 I4 P12'
_chemical_formula_weight         4832.61
_chemical_name_common            CH2Cl2@[Ag4(tppepb)4]I4
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                60.195(7)
_cell_angle_beta                 81.689(7)
_cell_angle_gamma                73.616(6)
_cell_formula_units_Z            2
_cell_length_a                   21.783(4)
_cell_length_b                   31.274(6)
_cell_length_c                   31.425(6)
_cell_measurement_reflns_used    9858
_cell_measurement_temperature    100(2)
_cell_volume                     17822(6)
_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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.600
_diffrn_measured_fraction_theta_max 0.600
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0976
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            55408
_diffrn_reflns_theta_full        61.58
_diffrn_reflns_theta_max         61.58
_diffrn_reflns_theta_min         32.50
_exptl_absorpt_coefficient_mu    5.512
_exptl_absorpt_correction_T_max  0.414
_exptl_absorpt_correction_T_min  0.298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.901
_exptl_crystal_description       plate
_exptl_crystal_F_000             4856
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_platon_squeeze_details
;
;
_refine_diff_density_max         0.999
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2401
_refine_ls_number_reflns         55408
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.1040
_refine_ls_R_factor_gt           0.0737
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1202P)^2^+2.0867P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1901
_refine_ls_wR_factor_ref         0.2141
_reflns_number_gt                23216
_reflns_number_total             55408
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302840x_si_002_02.cif
_cod_data_source_block           CH2Cl2@[Ag4[tppepb]4]I4
_cod_database_code               4335427