Template Control over Dimerization and Guest Selectivity of Interpenetrated Coordination Cages
Sabrina Freye; Reent Michel; Dietmar Stalke; Martin Pawliczek; Holm Frauendorf; Guido H. Clever; Journal of the American Chemical Society 135 (2013) 8476–8479; doi:10.1021/ja403184a

data_4119915
_publ_section_title
;
 Template Control over Dimerization and Guest Selectivity of
 Interpenetrated Coordination Cages
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8476
_journal_page_last               8479
_journal_paper_doi               10.1021/ja403184a
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C288 H200 B6.67 Cl1.33 F26.67 N16 O16 Pd4'
_chemical_formula_weight         5192.23
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      cubic
_space_group_IT_number           222
_space_group_name_Hall           '-P 4a 2bc 3'
_space_group_name_H-M_alt        'P n -3 n'
_symmetry_space_group_name_Hall  '-P 4a 2bc 3'
_symmetry_space_group_name_H-M   'P n -3 n :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   39.030(2)
_cell_length_b                   39.030(2)
_cell_length_c                   39.030(2)
_cell_measurement_temperature    100(2)
_cell_volume                     59456(5)
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.339
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_unetI/netI     0.0080
_diffrn_reflns_Laue_measured_fraction_full 0.339
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            270514
_diffrn_reflns_point_group_measured_fraction_full 0.339
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         17.260
_diffrn_reflns_theta_min         1.043
_exptl_absorpt_coefficient_mu    0.243
_exptl_crystal_density_diffrn    0.870
_exptl_crystal_F_000             15888
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.080
_platon_squeeze_details
;
;
_refine_diff_density_max         2.520
_refine_diff_density_min         -0.777
_refine_diff_density_rms         0.254
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   5.460
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         3048
_refine_ls_number_restraints     1564
_refine_ls_restrained_S_all      4.596
_refine_ls_R_factor_all          0.2266
_refine_ls_R_factor_gt           0.2212
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1000P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5388
_refine_ls_wR_factor_ref         0.5471
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2713
_reflns_number_total             3048
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja403184a_si_002.cif
_cod_data_source_block           pn-3n_a_shelxl
_cod_original_cell_volume        59456(9)
_cod_database_code               4119915
_shelx_estimated_absorpt_t_min   0.953
_shelx_estimated_absorpt_t_max   0.981
_shelxl_version_number           2012-9
_shelx_res_checksum              44926