Role of Entropy and Autosolvation in Dimerization and Complexation of C60 by Zn7 Metallocavitands
Peter D. Frischmann; S. Hessam M. Mehr; Brian O. Patrick; Francesco Lelj; Mark J. MacLachlan; Inorganic Chemistry 51 (2012) 3443–3453; doi:10.1021/ic202049t

data_4328625
_publ_section_title
;
 Role of Entropy and Autosolvation in Dimerization and Complexation of C60
 by Zn7 Metallocavitands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3443
_journal_page_last               3453
_journal_paper_doi               10.1021/ic202049t
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C96 H136 N16 O35 Zn7'
_chemical_formula_weight         2531.80
_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                97.611(5)
_cell_angle_beta                 106.637(5)
_cell_angle_gamma                115.009(3)
_cell_formula_units_Z            2
_cell_length_a                   16.669(3)
_cell_length_b                   19.244(4)
_cell_length_c                   20.811(6)
_cell_measurement_reflns_used    9601
_cell_measurement_temperature    90.0(1)
_cell_measurement_theta_max      25.17
_cell_measurement_theta_min      2.45
_cell_volume                     5544(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(1)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX DUO'
_diffrn_measurement_method       'area detector'
_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  0.059
_diffrn_reflns_av_sigmaI/netI    0.0509
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            20929
_diffrn_reflns_theta_full        25.73
_diffrn_reflns_theta_max         25.73
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    1.575
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_correction_T_min  0.779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick (2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2628
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         1.791
_refine_diff_density_min         -1.262
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1472
_refine_ls_number_reflns         20929
_refine_ls_number_restraints     2127
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.1034
_refine_ls_R_factor_gt           0.0640
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1019P)^2^+9.8124P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1667
_refine_ls_wR_factor_ref         0.1913
_reflns_number_gt                14357
_reflns_number_total             20929
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202049t_si_002.cif
_cod_data_source_block           platon-sr
_cod_database_code               4328625