Molecular Doping of Porous Organic Cages
Tom Hasell; Marc Schmidtmann; Andrew I. Cooper; Journal of the American Chemical Society 133 (2011) 14920–14923; doi:10.1021/ja205969q

data_4106808
_publ_section_title
;
 Molecular Doping of Porous Organic Cages
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14920
_journal_page_last               14923
_journal_paper_doi               10.1021/ja205969q
_journal_volume                  133
_journal_year                    2011
_chemical_absolute_configuration syn
_chemical_formula_sum            'C72 H84 I4.5 N12'
_chemical_formula_weight         1688.56
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           210
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'F 4d 2 3'
_symmetry_space_group_name_H-M   'F 41 3 2'
_atom_sites_solution_hydrogens   difmap
_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                   24.9673(18)
_cell_length_b                   24.9673(18)
_cell_length_c                   24.9673(18)
_cell_measurement_reflns_used    978
_cell_measurement_temperature    318(2)
_cell_measurement_theta_max      20.80
_cell_measurement_theta_min      2.52
_cell_volume                     15563.8(19)
_computing_cell_refinement       'Bruker AXS SAINT V7.68A'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker AXS SAINT V7.68A'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXD (Sheldrick, 2008)'
_diffrn_ambient_temperature      318(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_source         Synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0785
_diffrn_reflns_av_sigmaI/netI    0.0573
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            8285
_diffrn_reflns_theta_full        25.47
_diffrn_reflns_theta_max         25.47
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    2.179
_exptl_absorpt_correction_T_max  0.4902
_exptl_absorpt_correction_T_min  0.4176
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008/1 (Sheldrick, 2008)'
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_F_000             6708
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     75
_refine_ls_number_reflns         941
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0682
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0900P)^2^+55.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1932
_refine_ls_wR_factor_ref         0.2179
_reflns_number_gt                636
_reflns_number_total             941
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja205969q_si_004.cif
_cod_data_source_block           egc020318k
_cod_original_formula_sum        'C72 H84 I4.50 N12'
_cod_database_code               4106808