Capsule Formation, Carboxylate Exchange, and DFT Exploration of Cadmium Cluster Metallocavitands: Highly Dynamic Supramolecules
Peter D. Frischmann; Glenn A. Facey; Phuong Y. Ghi; Amanda J. Gallant; David L. Bryce; Francesco Lelj; Mark J. MacLachlan; Journal of the American Chemical Society 132 (2010) 3893–3908; doi:10.1021/ja910419h

data_4102129
_publ_section_title
;
 Capsule Formation, Carboxylate Exchange, and DFT Exploration of Cadmium
 Cluster Metallocavitands: Highly Dynamic Supramolecules
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3893
_journal_page_last               3908
_journal_paper_doi               10.1021/ja910419h
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C390 H515 Cd28 N42 O128'
_chemical_formula_weight         10986.97
_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                81.279(9)
_cell_angle_beta                 88.262(9)
_cell_angle_gamma                82.512(9)
_cell_formula_units_Z            1
_cell_length_a                   20.083(3)
_cell_length_b                   22.576(4)
_cell_length_c                   34.101(6)
_cell_measurement_reflns_used    71944
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.20
_cell_measurement_theta_min      2.34
_cell_volume                     15151(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.839
_diffrn_measured_fraction_theta_max 0.839
_diffrn_measurement_device_type  'Bruker X8 Apex II'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0773
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            31117
_diffrn_reflns_theta_full        21.99
_diffrn_reflns_theta_max         21.99
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    1.022
_exptl_absorpt_correction_T_max  0.489
_exptl_absorpt_correction_T_min  0.387
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5533
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.200
_platon_squeeze_details
;
;
_refine_diff_density_max         1.884
_refine_diff_density_min         -1.561
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1930
_refine_ls_number_reflns         31117
_refine_ls_number_restraints     388
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.1679
_refine_ls_R_factor_gt           0.1158
_refine_ls_shift/su_max          0.086
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1520P)^2^+262.7751P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2913
_refine_ls_wR_factor_ref         0.3266
_reflns_number_gt                19376
_reflns_number_total             31117
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja910419h_si_002.cif
_cod_data_source_block           mm089_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not'measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        15152(4)
_cod_database_code               4102129