Cavitand-Based Nanoscale Coordination Cages
Roberta Pinalli; Veronica Cristini; Valerio Sottili; Silvano Geremia; Mara Campagnolo; Andrea Caneschi; Enrico Dalcanale; Journal of the American Chemical Society 126 (2004) 6516–6517; doi:10.1021/ja038694+

data_4112602
_publ_contact_author             'Geremia, Silvano'
_publ_contact_author_email       geremia@univ.trieste.it
_publ_section_title
;
 Cavitand-Based Nanoscale Coordination Cages
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6516
_journal_page_last               6517
_journal_paper_doi               10.1021/ja038694+
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety
;
 (C308 H304 N8 O16 Pt4 P8 8+)
 (C O3 F3 S -)8
 (C10 H22 O6)
 (C6 H14 O4)
 (C4 H10 O3)1.5
 (C2 H6 O2)2 
 (C2 H6 O)18
;
_chemical_formula_sum            'C378 H475 F24 N8 O76.5 P8 Pt4 S8'
_chemical_formula_weight         8095.26
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2003-12-29
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.00
_cell_angle_beta                 93.234(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.2946(13)
_cell_length_b                   38.8640(11)
_cell_length_c                   50.4327(19)
_cell_measurement_temperature    100(2)
_cell_measurement_wavelength     1.2
_cell_volume                     49499(3)
_computing_cell_refinement       Denzo
_computing_data_reduction        Denzo
_computing_molecular_graphics    O
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 CCD
_diffrn_measured_fraction_theta_full 0.895
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measurement_device       'MAR CCD'
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       rotating
_diffrn_radiation_monochromator  Si111
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.2
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            73719
_diffrn_reflns_theta_full        29.18
_diffrn_reflns_theta_max         29.18
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    1.561
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.086
_exptl_crystal_F_000             16748
_refine_diff_density_max         1.323
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       0.000347(11)
_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   1.159
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     4221
_refine_ls_number_reflns         24602
_refine_ls_number_restraints     107074
_refine_ls_restrained_S_all      0.490
_refine_ls_R_factor_all          0.1319
_refine_ls_R_factor_gt           0.1100
_refine_ls_shift/su_max          0.114
_refine_ls_shift/su_mean         0.049
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2752
_refine_ls_wR_factor_ref         0.2971
_reflns_number_gt                15512
_reflns_number_total             24606
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0386942Bsi20040228_061343.cif
_cod_data_source_block           gabb_pt
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               4112602