Entrapment of a Dirhodium Tetracarboxylate Unit Inside the Aromatic Bowl of a Calix[4]arene: Unique Catalysts for C-H Amination
J.Du Bois; B.H.Brodsky; Chemical Communications  (2006) –; doi:10.1039/b611280c

data_7101549
_publ_section_title
;
Entrapment of a Dirhodium Tetracarboxylate Unit Inside
the Aromatic Bowl of a Calix[4]arene: Unique Catalysts for C-H
Amination
;
_journal_issue                   45
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b611280c
_journal_year                    2006
_chemical_formula_sum            'C60 H76 O22 Rh2'
_chemical_formula_weight         1355.03
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.989(3)
_cell_length_b                   19.577(3)
_cell_length_c                   29.775(4)
_cell_measurement_temperature    293(2)
_cell_volume                     12235(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            66886
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    0.617
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5616
_refine_diff_density_max         1.207
_refine_diff_density_min         -1.207
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.260
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         12453
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      3.933
_refine_ls_R_factor_all          0.1255
_refine_ls_R_factor_gt           0.0903
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+150.8333P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1882
_refine_ls_wR_factor_ref         0.2045
_reflns_number_gt                8779
_reflns_number_total             12453
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b611280c.txt
_cod_database_code               7101549