Coordination-Driven Self-Assembly of Metallodendrimers Possessing Well-Defined and Controllable Cavities as Cores
Hai-Bo Yang; Adam M. Hawkridge; Songping D. Huang; Neeladri Das; Scott D. Bunge; David C. Muddiman; Peter J. Stang; Journal of the American Chemical Society 129 (2007) 2120–2129; doi:10.1021/ja066804h

data_4109095
_publ_section_title
;
 Coordination-Driven Self-Assembly of Metallodendrimers Possessing
 Well-Defined and Controllable Cavities as Cores
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2120
_journal_page_last               2129
_journal_paper_doi               10.1021/ja066804h
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C130 H172 N8 O6 P8 Pt4'
_chemical_formula_weight         2968.99
_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                76.932(4)
_cell_angle_beta                 80.904(4)
_cell_angle_gamma                78.553(4)
_cell_formula_units_Z            1
_cell_length_a                   10.050(2)
_cell_length_b                   18.319(4)
_cell_length_c                   21.396(5)
_cell_measurement_temperature    293(2)
_cell_volume                     3734.3(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0424
_diffrn_reflns_av_sigmaI/netI    0.0612
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            30035
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         0.98
_exptl_absorpt_coefficient_mu    3.862
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_F_000             1428
_refine_diff_density_max         5.846
_refine_diff_density_min         -0.915
_refine_diff_density_rms         0.264
_refine_ls_extinction_coef       0.0008(2)
_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   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     753
_refine_ls_number_reflns         13186
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0722
_refine_ls_shift/su_max          1.783
_refine_ls_shift/su_mean         0.070
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1368P)^2^+35.1420P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2095
_refine_ls_wR_factor_ref         0.2430
_reflns_number_gt                9071
_reflns_number_total             13186
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja066804hsi20060920_112612.cif
_cod_data_source_block           huang001_0m
_cod_original_cell_volume        3734.0(15)
_cod_database_code               4109095